return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-77.640365
Energy at 298.15K-77.641947
HF Energy-77.400269
Nuclear repulsion energy28.492136
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/aug-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' 3297 3162 0.76      
2 A' 3254 3121 1.51      
3 A' 3143 3014 1.10      
4 A' 1857 1781 3.96      
5 A' 1412 1354 10.10      
6 A' 1086 1041 9.32      
7 A' 738 708 16.86      
8 A" 1058 1014 80.96      
9 A" 961 922 24.74      

Unscaled Zero Point Vibrational Energy (zpe) 8403.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8058.7 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/aug-cc-pVDZ
ABC
7.64370 1.10306 0.96395

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-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 -0.583 0.000
H3 -0.694 1.511 0.000
H4 -0.893 -1.146 0.000
H5 0.977 -1.164 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29841.09002.08732.0954
C21.29842.22241.09901.0936
H31.09002.22242.66453.1543
H42.08731.09902.66451.8700
H52.09541.09363.15431.8700

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.842 C1 C2 H5 122.102
C2 C1 H3 136.859 H4 C2 H5 117.057
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability