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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-77.632642
Energy at 298.15K-77.634225
HF Energy-77.397218
Nuclear repulsion energy28.509653
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 MP2=FULL/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' 3313 3148 1.47      
2 A' 3272 3110 1.75      
3 A' 3161 3004 1.06      
4 A' 1855 1763 2.62      
5 A' 1411 1341 9.98      
6 A' 1093 1039 11.42      
7 A' 743 706 19.34      
8 A" 1045 993 80.75      
9 A" 974 925 13.79      

Unscaled Zero Point Vibrational Energy (zpe) 8432.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8014.5 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 MP2=FULL/cc-pVDZ
ABC
7.61363 1.10616 0.96583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.715 0.000
C2 0.051 -0.581 0.000
H3 -0.700 1.506 0.000
H4 -0.892 -1.148 0.000
H5 0.979 -1.162 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29641.09102.08782.0940
C21.29642.21871.09971.0948
H31.09102.21872.66113.1528
H42.08781.09972.66111.8708
H52.09401.09483.15281.8708

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.000 C1 C2 H5 122.034
C2 C1 H3 136.494 H4 C2 H5 116.965
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability