1,4,5,8,9,12-Hexaazatriphenylene (C12H6N6) - excitons of #1609

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.000 3.895 eV
▸ S2 A2 0.000 3.896 eV
▸ S3 B2 0.015 3.970 eV
▸ S4 A2 0.000 4.357 eV
▸ S5 B2 0.000 4.455 eV
▸ S6 A2 0.000 4.455 eV
▸ S7 A1 0.000 4.690 eV
▸ S8 B1 0.000 4.842 eV
▸ S9 A1 0.256 4.938 eV
▸ S10 B1 0.256 4.939 eV
▸ S11 A2 0.000 5.285 eV
▸ S12 B2 0.000 5.285 eV
▸ S13 A2 0.000 5.293 eV
▸ S14 B2 0.000 5.405 eV
▸ S15 A1 0.726 5.608 eV
▸ S16 B1 0.726 5.608 eV
▸ S17 A2 0.000 5.617 eV
▸ S18 B2 0.000 5.618 eV
▸ S19 A2 0.000 6.138 eV
▸ S20 B2 0.000 6.138 eV
▸ S21 B2 0.000 6.443 eV
▸ S22 A1 0.363 6.602 eV
▸ S23 B1 0.363 6.602 eV
▸ S24 B2 0.000 6.654 eV
▸ S25 A2 0.000 6.654 eV
▸ S26 B2 0.000 6.739 eV
▸ S27 A1 0.000 6.799 eV
▸ S28 B2 0.000 6.804 eV
▸ S29 A2 0.000 6.804 eV
▸ S30 A2 0.000 6.808 eV
▸ S31 B1 0.000 7.024 eV
▸ S32 A2 0.000 7.142 eV
▸ S33 A1 0.037 7.215 eV
▸ S34 B1 0.037 7.215 eV
▸ S35 B1 0.000 7.332 eV
▸ S36 A2 0.000 7.355 eV
▸ S37 B2 0.000 7.355 eV
▸ S38 A1 0.000 7.358 eV
▸ S39 A1 0.136 7.567 eV
▸ S40 B1 0.134 7.568 eV
▸ S41 A1 0.188 7.675 eV
▸ S42 B1 0.190 7.676 eV
▸ S43 B2 0.000 7.955 eV
▸ S44 A2 0.000 7.955 eV
▸ S45 A1 0.067 8.013 eV
▸ S46 B1 0.067 8.014 eV
▸ S47 B2 0.000 8.110 eV
▸ S48 A2 0.000 8.111 eV
▸ S49 A2 0.000 8.144 eV
▸ S50 B1 0.000 8.148 eV
▸ S51 A1 0.028 8.222 eV
▸ S52 B1 0.027 8.223 eV
▸ S53 B2 0.000 8.250 eV
▸ S54 A2 0.000 8.251 eV
▸ S55 B2 0.000 8.256 eV
▸ S56 A2 0.000 8.266 eV
▸ S57 A1 0.190 8.270 eV
▸ S58 B1 0.190 8.270 eV
▸ S59 A2 0.000 8.309 eV
▸ S60 A1 0.000 8.315 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -21469.06

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:39:08

Added 2026-09-10 21:05:22

Legacy ID None

System

Full Name 1,4,5,8,9,12-Hexaazatriphenylene

Short Name HAT

PubChem CID 13896423

Formula C12H6N6

Mass 234.2 u

Point Group C2v

Orientation xy

Aliases 3,6,9,12,15,18-hexazatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
Dipyrazino[2,3-f:2',3'-h]quinoxaline

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
1609 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM