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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-77.506241
Energy at 298.15K-77.507825
HF Energy-77.371625
Nuclear repulsion energy28.179253
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/LANL2DZ
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' 3281 3160 1.73      
2 A' 3236 3116 12.67      
3 A' 3121 3006 4.00      
4 A' 1645 1584 5.97      
5 A' 1451 1398 8.00      
6 A' 1127 1085 8.41      
7 A' 755 728 21.01      
8 A" 1054 1015 130.58      
9 A" 971 935 9.54      

Unscaled Zero Point Vibrational Energy (zpe) 8320.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8013.6 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 MP2/LANL2DZ
ABC
7.70969 1.06796 0.93802

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.729 0.000
C2 0.049 -0.593 0.000
H3 -0.693 1.526 0.000
H4 -0.879 -1.180 0.000
H5 0.981 -1.166 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.32201.08902.12322.1119
C21.32202.24481.09851.0938
H31.08902.24482.71233.1700
H42.12321.09852.71231.8595
H52.11191.09383.17001.8595

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 122.343 C1 C2 H5 121.622
C2 C1 H3 136.993 H4 C2 H5 116.035
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability