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/6-31G*

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/6-31G*
 hartrees
Energy at 0K-132.307967
Energy at 298.15K-132.310991
HF Energy-131.835495
Nuclear repulsion energy63.280434
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/6-31G*
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' 3242 3242        
2 A' 3130 3130        
3 A' 1702 1702        
4 A' 1542 1542        
5 A' 1321 1321        
6 A' 1059 1059        
7 A' 1015 1015        
8 A' 684 684        
9 A" 3218 3218        
10 A" 1129 1129        
11 A" 991 991        
12 A" 762 762        

Unscaled Zero Point Vibrational Energy (zpe) 9896.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9896.3 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/6-31G*
ABC
1.16640 0.73804 0.49799

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability