2-(Furan-2-yl)furan (C8H6O2) - #1275

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A1 0 2.537 eV
LUMO+2 B2 0 2.486 eV
LUMO+1 A2 0 2.236 eV
LUMO ● B2 0 0.294 eV
HOMO ● A2 2 -6.966 eV
HOMO-1 B2 2 -9.170 eV
HOMO-2 A2 2 -9.452 eV
HOMO-3 B2 2 -9.787 eV
HOMO-4 B1 2 -12.034 eV
HOMO-5 A1 2 -12.337 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -12473.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 09:02:03

Added 2026-09-10 19:51:40

Legacy ID None

System

Full Name 2-(Furan-2-yl)furan

Short Name 2f

PubChem CID 80006

Formula C8H6O2

Mass 134.1 u

Point Group C2v

Orientation xz

Aliases 2,2 bifuran
2,2'-Bifuran
2,2'-Bifuryl
2-(2-furyl)furan
bifuran

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1275 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM