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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-77.693342
Energy at 298.15K-77.694928
HF Energy-77.398962
Nuclear repulsion energy28.721036
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/6-31G(2df,p)
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' 3325 3150 1.60      
2 A' 3253 3082 2.62      
3 A' 3157 2990 1.73      
4 A' 1833 1737 2.07      
5 A' 1438 1363 7.72      
6 A' 1096 1038 10.86      
7 A' 742 703 20.42      
8 A" 1057 1001 64.30      
9 A" 983 931 14.20      

Unscaled Zero Point Vibrational Energy (zpe) 8442.7 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7997.0 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/6-31G(2df,p)
ABC
7.89389 1.11638 0.97806

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

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 -0.676 1.508 0.000
H4 -0.879 -1.147 0.000
H5 0.966 -1.157 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28831.07822.07702.0807
C21.28832.20871.08931.0846
H31.07822.20872.66363.1309
H42.07701.08932.66361.8453
H52.08071.08463.13091.8453

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.527 C1 C2 H5 122.303
C2 C1 H3 137.738 H4 C2 H5 116.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability