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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-77.137442
Energy at 298.15K-77.139054
HF Energy-76.961500
Nuclear repulsion energy28.493842
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 MP4=FULL/3-21G
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' 3240 3172        
2 A' 3166 3098        
3 A' 3079 3013        
4 A' 1743 1706        
5 A' 1494 1463        
6 A' 1143 1118        
7 A' 796 779        
8 A" 1057 1035        
9 A" 983 962        

Unscaled Zero Point Vibrational Energy (zpe) 8350.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8173.0 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 MP4=FULL/3-21G
ABC
7.77181 1.09793 0.96202

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.720 0.000
C2 0.050 -0.581 0.000
H3 -0.700 1.503 0.000
H4 -0.873 -1.171 0.000
H5 0.972 -1.164 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30061.08442.10372.0969
C21.30062.21461.09561.0909
H31.08442.21462.67893.1474
H42.10371.09562.67891.8457
H52.09691.09093.14741.8457

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 122.560 C1 C2 H5 122.283
C2 C1 H3 136.234 H4 C2 H5 115.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability