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All results from a given calculation for C2H3 (vinyl)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-77.832436
Energy at 298.15K-77.833947
HF Energy-77.425229
Nuclear repulsion energy28.477333
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 QCISD(T)=FULL/cc-pVQZ
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' 3268 3268        
2 A' 3186 3186        
3 A' 3086 3086        
4 A' 1648 1648        
5 A' 1407 1407        
6 A' 1076 1076        
7 A' 728 728        
8 A" 924 924        
9 A" 822 822        

Unscaled Zero Point Vibrational Energy (zpe) 8071.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8071.9 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 QCISD(T)=FULL/cc-pVQZ
ABC
7.85607 1.09110 0.95804

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.721 0.000
C2 0.049 -0.587 0.000
H3 -0.682 1.511 0.000
H4 -0.878 -1.156 0.000
H5 0.968 -1.160 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30861.07582.09392.0933
C21.30862.22161.08781.0824
H31.07582.22162.67403.1388
H42.09391.08782.67401.8458
H52.09331.08243.13881.8458

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.525 C1 C2 H5 121.929
C2 C1 H3 137.204 H4 C2 H5 116.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability