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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-2647.729178
Energy at 298.15K-2647.734726
HF Energy-2647.338878
Nuclear repulsion energy143.852976
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 MP3/6-31G*
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' 3317 3113 3.08      
2 A' 3294 3092 3.61      
3 A' 3223 3025 0.19      
4 A' 1716 1610 32.05      
5 A' 1454 1364 8.66      
6 A' 1319 1238 28.24      
7 A' 1054 989 8.29      
8 A' 615 577 20.52      
9 A' 355 334 0.11      
10 A" 989 929 44.64      
11 A" 932 874 22.92      
12 A" 603 566 12.18      

Unscaled Zero Point Vibrational Energy (zpe) 9435.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8856.0 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 MP3/6-31G*
ABC
1.79647 0.13714 0.12741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.467 -1.120 0.000
C2 -0.448 -2.083 0.000
Br3 0.000 0.729 0.000
H4 1.536 -1.287 0.000
H5 -0.136 -3.123 0.000
H6 -1.512 -1.875 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C11.32821.90721.08242.09172.1178
C21.32822.84772.13791.08551.0840
Br31.90722.84772.53493.85453.0112
H41.08242.13792.53492.48343.1043
H52.09171.08553.85452.48341.8573
H62.11781.08403.01123.10431.8573

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 119.782 C1 C2 H6 122.464
C2 C1 Br3 122.305 C2 C1 H4 124.649
Br3 C1 H4 113.046 H5 C2 H6 117.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability