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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-2637.600728
Energy at 298.15K-2637.606307
HF Energy-2637.289811
Nuclear repulsion energy143.253965
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 MP2/3-21G*
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' 3284 3124 2.91      
2 A' 3251 3093 3.50      
3 A' 3188 3033 0.13      
4 A' 1650 1569 28.03      
5 A' 1482 1409 14.82      
6 A' 1346 1281 25.04      
7 A' 1085 1033 9.98      
8 A' 625 594 19.04      
9 A' 355 338 0.16      
10 A" 1002 953 50.30      
11 A" 952 905 29.57      
12 A" 610 581 12.71      

Unscaled Zero Point Vibrational Energy (zpe) 9415.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8956.4 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 MP2/3-21G*
ABC
1.78727 0.13583 0.12624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.469 -1.124 0.000
C2 -0.450 -2.095 0.000
Br3 0.000 0.732 0.000
H4 1.539 -1.291 0.000
H5 -0.141 -3.136 0.000
H6 -1.513 -1.886 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C11.33631.91461.08292.10192.1235
C21.33632.86262.14491.08581.0841
Br31.91462.86262.54163.87053.0240
H41.08292.14492.54162.49493.1096
H52.10191.08583.87052.49491.8565
H62.12351.08413.02403.10961.8565

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 120.051 C1 C2 H6 122.301
C2 C1 Br3 122.412 C2 C1 H4 124.568
Br3 C1 H4 113.020 H5 C2 H6 117.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability