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All results from a given calculation for CBr4 (Carbon tetrabromide)

using model chemistry: B3PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-10334.722127
Energy at 298.15K 
HF Energy-10334.722127
Nuclear repulsion energy1451.019966
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 B3PW91/TZVP
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 269 260 0.00 12.54 0.00 0.00
2 E 124 119 0.00 3.33 0.75 0.86
2 E 124 119 0.00 3.33 0.75 0.86
3 T2 658 635 122.47 5.19 0.75 0.86
3 T2 658 635 122.47 5.19 0.75 0.86
3 T2 658 635 122.47 5.19 0.75 0.86
4 T2 183 177 0.23 4.54 0.75 0.86
4 T2 183 177 0.23 4.54 0.75 0.86
4 T2 183 177 0.23 4.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1520.8 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1466.5 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 B3PW91/TZVP
ABC
0.02111 0.02111 0.02111

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

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