return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-132.496521
Energy at 298.15K-132.499565
HF Energy-131.884880
Nuclear repulsion energy63.740906
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-pVTZ
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' 3244 3105        
2 A' 3141 3006        
3 A' 1694 1621        
4 A' 1524 1458        
5 A' 1310 1253        
6 A' 1058 1012        
7 A' 1006 963        
8 A' 679 650        
9 A" 3215 3077        
10 A" 1118 1070        
11 A" 991 948        
12 A" 783 750        

Unscaled Zero Point Vibrational Energy (zpe) 9881.3 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 9455.4 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-pVTZ
ABC
1.18754 0.74580 0.50474

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability