return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H3 (vinyl)

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-77.680225
Energy at 298.15K-77.681722
HF Energy-77.398085
Nuclear repulsion energy28.001825
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 QCISD(T)=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' 3250 3117        
2 A' 3203 3071        
3 A' 3090 2963        
4 A' 1633 1566        
5 A' 1384 1327        
6 A' 1075 1031        
7 A' 733 703        
8 A" 906 869        
9 A" 789 757        

Unscaled Zero Point Vibrational Energy (zpe) 8031.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7701.7 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 QCISD(T)=FULL/cc-pVDZ
ABC
7.51417 1.05728 0.92686

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.735 0.000
C2 0.052 -0.597 0.000
H3 -0.711 1.521 0.000
H4 -0.892 -1.171 0.000
H5 0.984 -1.178 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.33211.09532.12712.1286
C21.33212.25131.10481.0991
H31.09532.25132.69833.1877
H42.12711.10482.69831.8768
H52.12861.09913.18771.8768

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.308 C1 C2 H5 121.923
C2 C1 H3 135.862 H4 C2 H5 116.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability