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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-77.643211
Energy at 298.15K-77.644776
HF Energy-77.398116
Nuclear repulsion energy28.293997
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 CISD/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' 3312 3053 1.06      
2 A' 3267 3011 4.13      
3 A' 3162 2915 3.17      
4 A' 1723 1588 1.28      
5 A' 1421 1310 7.28      
6 A' 1105 1018 10.07      
7 A' 755 696 17.18      
8 A" 991 913 71.53      
9 A" 907 836 8.39      

Unscaled Zero Point Vibrational Energy (zpe) 8321.2 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 7670.4 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 CISD/cc-pVDZ
ABC
7.60148 1.08361 0.94841

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.725 0.000
C2 0.051 -0.589 0.000
H3 -0.705 1.510 0.000
H4 -0.887 -1.161 0.000
H5 0.980 -1.166 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31331.09052.10592.1070
C21.31332.23091.09901.0943
H31.09052.23092.67693.1632
H42.10591.09902.67691.8679
H52.10701.09433.16321.8679

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.361 C1 C2 H5 121.865
C2 C1 H3 136.075 H4 C2 H5 116.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability