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

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-10313.580025
Energy at 298.15K-10313.591143
HF Energy-10313.580025
Nuclear repulsion energy1475.128644
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 SVWN/6-31+G**
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 287 283 0.00      
2 E 131 129 0.00      
2 E 131 129 0.00      
3 T2 669 659 124.53      
3 T2 669 659 124.53      
3 T2 669 659 124.53      
4 T2 186 183 0.07      
4 T2 186 183 0.07      
4 T2 186 183 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1556.6 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 1533.4 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 SVWN/6-31+G**
ABC
0.02182 0.02182 0.02182

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.106 1.106 1.106
Br3 -1.106 -1.106 1.106
Br4 -1.106 1.106 -1.106
Br5 1.106 -1.106 -1.106

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.91601.91601.91601.9160
Br21.91603.12883.12883.1288
Br31.91603.12883.12883.1288
Br41.91603.12883.12883.1288
Br51.91603.12883.12883.1288

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