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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-77.627973
Energy at 298.15K-77.629555
HF Energy-77.397239
Nuclear repulsion energy28.488167
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/cc-pVDZ
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' 3308 3151 1.48      
2 A' 3266 3111 1.84      
3 A' 3155 3005 1.12      
4 A' 1850 1762 2.54      
5 A' 1410 1343 9.90      
6 A' 1093 1041 11.47      
7 A' 743 707 19.31      
8 A" 1044 994 80.67      
9 A" 972 926 13.68      

Unscaled Zero Point Vibrational Energy (zpe) 8420.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8020.1 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/cc-pVDZ
ABC
7.60640 1.10437 0.96435

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.716 0.000
C2 0.051 -0.582 0.000
H3 -0.700 1.508 0.000
H4 -0.892 -1.150 0.000
H5 0.980 -1.163 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29731.09192.09012.0954
C21.29732.22061.10071.0957
H31.09192.22062.66483.1552
H42.09011.10072.66481.8718
H52.09541.09573.15521.8718

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.074 C1 C2 H5 122.017
C2 C1 H3 136.533 H4 C2 H5 116.909
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability