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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-77.731290
Energy at 298.15K-77.732870
HF Energy-77.421795
Nuclear repulsion energy28.749409
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/Def2TZVPP
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' 3289 3289 0.81      
2 A' 3224 3224 2.20      
3 A' 3127 3127 2.15      
4 A' 1839 1839 3.05      
5 A' 1439 1439 8.80      
6 A' 1094 1094 8.59      
7 A' 742 742 18.83      
8 A" 1045 1045 73.28      
9 A" 962 962 25.79      

Unscaled Zero Point Vibrational Energy (zpe) 8379.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8379.1 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/Def2TZVPP
ABC
7.87422 1.11949 0.98014

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.710 0.000
C2 0.049 -0.578 0.000
H3 -0.677 1.505 0.000
H4 -0.881 -1.140 0.000
H5 0.966 -1.154 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28791.07702.07092.0769
C21.28792.20611.08721.0825
H31.07702.20612.65293.1255
H42.07091.08722.65291.8475
H52.07691.08253.12551.8475

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.125 C1 C2 H5 122.131
C2 C1 H3 137.580 H4 C2 H5 116.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability