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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-2647.704783
Energy at 298.15K-2647.710327
HF Energy-2647.338701
Nuclear repulsion energy144.031363
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 MP2/6-31G*
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' 3328 3138 1.35      
2 A' 3287 3099 4.56      
3 A' 3226 3042 0.06      
4 A' 1680 1584 32.83      
5 A' 1447 1364 9.56      
6 A' 1314 1239 26.61      
7 A' 1048 988 9.52      
8 A' 619 584 20.59      
9 A' 354 334 0.11      
10 A" 990 933 42.63      
11 A" 916 864 25.87      
12 A" 603 569 11.90      

Unscaled Zero Point Vibrational Energy (zpe) 9405.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8869.1 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 MP2/6-31G*
ABC
1.79363 0.13751 0.12772

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.466 -1.116 0.000
C2 -0.448 -2.088 0.000
Br3 0.000 0.729 0.000
H4 1.537 -1.282 0.000
H5 -0.129 -3.126 0.000
H6 -1.514 -1.889 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C11.33391.90351.08442.09582.1253
C21.33392.85282.14311.08591.0846
Br31.90352.85282.53123.85753.0243
H41.08442.14312.53122.48583.1115
H52.09581.08593.85752.48581.8575
H62.12531.08463.02433.11151.8575

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 119.663 C1 C2 H6 122.644
C2 C1 Br3 122.594 C2 C1 H4 124.482
Br3 C1 H4 112.924 H5 C2 H6 117.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability