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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=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 MP2=FULL/cc-pVQZ
 hartrees
Energy at 0K-77.785530
Energy at 298.15K-77.787114
HF Energy-77.423514
Nuclear repulsion energy28.966941
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-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' 3328 3185 1.37      
2 A' 3252 3113 0.50      
3 A' 3150 3015 0.76      
4 A' 1939 1856 5.24      
5 A' 1429 1368 11.44      
6 A' 1082 1035 8.74      
7 A' 731 699 19.91      
8 A" 1065 1019 70.66      
9 A" 990 947 32.69      

Unscaled Zero Point Vibrational Energy (zpe) 8482.6 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 8118.7 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-pVQZ
ABC
7.96512 1.13855 0.99616

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.702 0.000
C2 0.049 -0.573 0.000
H3 -0.667 1.501 0.000
H4 -0.881 -1.130 0.000
H5 0.961 -1.148 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.27511.07202.05412.0629
C21.27512.19341.08341.0784
H31.07202.19342.63873.1087
H42.05411.08342.63871.8419
H52.06291.07843.10871.8419

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.919 C1 C2 H5 122.225
C2 C1 H3 138.126 H4 C2 H5 116.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability