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All results from a given calculation for C2H3Br (vinyl bromide)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-2650.295434
Energy at 298.15K-2650.300948
Nuclear repulsion energy143.747690
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 MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3260 3161        
2 A' 3219 3121        
3 A' 3158 3062        
4 A' 1626 1577        
5 A' 1405 1363        
6 A' 1286 1247        
7 A' 1020 989        
8 A' 619 600        
9 A' 346 336        
10 A" 962 933        
11 A" 871 844        
12 A" 578 560        

Unscaled Zero Point Vibrational Energy (zpe) 9175.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8897.0 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 MP4/6-311G**
ABC
1.80488 0.13657 0.12696

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.464 -1.112 0.000
C2 -0.448 -2.094 0.000
Br3 0.000 0.730 0.000
H4 1.536 -1.284 0.000
H5 -0.114 -3.129 0.000
H6 -1.516 -1.895 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C11.34011.89881.08602.09882.1290
C21.34012.85912.14271.08801.0865
Br31.89882.85912.53243.86093.0312
H41.08602.14272.53242.47553.1124
H52.09881.08803.86092.47551.8681
H62.12901.08653.03123.11241.8681

picture of vinyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.271 C1 C2 H6 122.302
C2 C1 Br3 123.016 C2 C1 H4 123.733
Br3 C1 H4 113.251 H5 C2 H6 118.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability