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: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-77.698722
Energy at 298.15K-77.700289
HF Energy-77.417561
Nuclear repulsion energy28.694414
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 MP4/TZVP
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' 3292 3170        
2 A' 3215 3095        
3 A' 3113 2997        
4 A' 1839 1770        
5 A' 1436 1383        
6 A' 1091 1051        
7 A' 743 715        
8 A" 1015 978        
9 A" 915 881        

Unscaled Zero Point Vibrational Energy (zpe) 8329.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8020.0 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 MP4/TZVP
ABC
7.82926 1.11587 0.97667

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.712 0.000
C2 0.050 -0.578 0.000
H3 -0.684 1.503 0.000
H4 -0.880 -1.149 0.000
H5 0.969 -1.156 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28971.07912.07982.0811
C21.28972.20661.09111.0854
H31.07912.20662.65913.1304
H42.07981.09112.65911.8490
H52.08111.08543.13041.8490

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.534 C1 C2 H5 122.142
C2 C1 H3 137.177 H4 C2 H5 116.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability