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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-2650.248420
Energy at 298.15K-2650.253969
HF Energy-2649.840186
Nuclear repulsion energy144.466327
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 MP2/6-311G**
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' 3298 3134 1.78      
2 A' 3252 3090 5.32      
3 A' 3191 3032 0.03      
4 A' 1646 1564 39.26      
5 A' 1416 1345 10.12      
6 A' 1296 1232 22.93      
7 A' 1027 975 9.95      
8 A' 635 604 19.03      
9 A' 352 334 0.01      
10 A" 982 933 42.80      
11 A" 888 844 28.22      
12 A" 591 562 14.47      

Unscaled Zero Point Vibrational Energy (zpe) 9286.8 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8824.3 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 MP2/6-311G**
ABC
1.81915 0.13800 0.12827

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.461 -1.105 0.000
C2 -0.446 -2.083 0.000
Br3 0.000 0.726 0.000
H4 1.530 -1.279 0.000
H5 -0.110 -3.115 0.000
H6 -1.511 -1.884 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C11.33441.88801.08342.08982.1207
C21.33442.84452.13391.08511.0836
Br31.88802.84452.52263.84263.0158
H41.08342.13392.52262.46193.1012
H52.08981.08513.84262.46191.8652
H62.12071.08363.01583.10121.8652

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 119.115 C1 C2 H6 122.234
C2 C1 Br3 123.018 C2 C1 H4 123.573
Br3 C1 H4 113.409 H5 C2 H6 118.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability