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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-77.656734
Energy at 298.15K-77.658309
HF Energy-77.397566
Nuclear repulsion energy28.371838
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 CCD/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' 3280 3138 1.05      
2 A' 3238 3098 3.84      
3 A' 3136 3000 2.55      
4 A' 1788 1710 1.52      
5 A' 1413 1352 7.96      
6 A' 1095 1048 10.74      
7 A' 746 714 18.11      
8 A" 1026 982 71.84      
9 A" 947 906 13.87      

Unscaled Zero Point Vibrational Energy (zpe) 8334.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7973.6 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 CCD/cc-pVDZ
ABC
7.58595 1.09332 0.95559

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.720 0.000
C2 0.051 -0.585 0.000
H3 -0.702 1.513 0.000
H4 -0.891 -1.157 0.000
H5 0.982 -1.166 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30441.09402.10012.1032
C21.30442.22921.10251.0978
H31.09402.22922.67733.1648
H42.10011.10252.67731.8735
H52.10321.09783.16481.8735

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.280 C1 C2 H5 121.976
C2 C1 H3 136.509 H4 C2 H5 116.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability