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All results from a given calculation for C2H2 (Acetylene)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-77.098412
Energy at 298.15K-77.098308
Nuclear repulsion energy24.619116
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 3571 3361 0.00      
2 Σg 2053 1932 0.00      
3 Σu 3476 3272 73.01      
4 Πg 466 438 0.00      
4 Πg 466 438 0.00      
5 Πu 753 709 79.85      
5 Πu 753 709 79.85      

Unscaled Zero Point Vibrational Energy (zpe) 5767.6 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5429.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G**
B
1.16620

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is D∞h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability