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All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-5178.526676
Energy at 298.15K-5178.531780
HF Energy-5177.888461
Nuclear repulsion energy333.215965
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 CCSD=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 640 603 10.37      
2 A1 217 204 0.38      
3 B2 750 706 280.77      

Unscaled Zero Point Vibrational Energy (zpe) 803.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 756.8 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 CCSD=FULL/6-31G(2df,p)
ABC
1.34765 0.04623 0.04470

See section I.F.4 to change rotational constant units
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