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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-2647.397491
Energy at 298.15K-2647.403027
HF Energy-2647.179879
Nuclear repulsion energy141.324687
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' 3290 3148 8.00      
2 A' 3270 3129 2.33      
3 A' 3188 3050 1.33      
4 A' 1661 1589 31.46      
5 A' 1473 1410 12.46      
6 A' 1325 1267 32.81      
7 A' 1064 1018 7.57      
8 A' 574 549 17.12      
9 A' 341 326 0.25      
10 A" 1013 969 68.55      
11 A" 970 928 20.00      
12 A" 613 586 15.31      

Unscaled Zero Point Vibrational Energy (zpe) 9390.2 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8984.5 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
1.75928 0.13198 0.12277

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 0.474 -1.150 0.000
C2 -0.453 -2.121 0.000
Br3 0.000 0.743 0.000
H4 1.546 -1.317 0.000
H5 -0.150 -3.167 0.000
H6 -1.520 -1.907 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C11.34261.95181.08492.11102.1327
C21.34262.89982.15491.08881.0874
Br31.95182.89982.57603.91283.0555
H41.08492.15492.57602.50963.1220
H52.11101.08883.91282.50961.8603
H62.13271.08743.05553.12201.8603

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 120.142 C1 C2 H6 122.376
C2 C1 Br3 122.253 C2 C1 H4 124.831
Br3 C1 H4 112.916 H5 C2 H6 117.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability