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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-12.851888
Energy at 298.15K-12.853467
HF Energy-12.634101
Nuclear repulsion energy15.997242
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/CEP-121G*
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' 3288 3132 1.06      
2 A' 3251 3097 4.61      
3 A' 3137 2989 2.83      
4 A' 1806 1720 3.39      
5 A' 1438 1371 8.40      
6 A' 1103 1051 9.33      
7 A' 751 716 21.30      
8 A" 1041 992 124.39      
9 A" 952 907 6.34      

Unscaled Zero Point Vibrational Energy (zpe) 8383.6 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7987.9 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/CEP-121G*
ABC
7.70973 1.10637 0.96753

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.069 0.741 0.000
C2 0.069 -0.557 0.000
H3 -0.680 1.524 0.000
H4 -0.864 -1.127 0.000
H5 0.993 -1.131 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29821.08382.08732.0869
C21.29822.21241.09271.0872
H31.08382.21242.65743.1379
H42.08731.09272.65741.8566
H52.08691.08723.13791.8566

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.391 C1 C2 H5 121.813
C2 C1 H3 136.310 H4 C2 H5 116.796
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability