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/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-132.342192
Energy at 298.15K-132.345222
HF Energy-131.845085
Nuclear repulsion energy63.320142
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/6-31+G**
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' 3286 3286        
2 A' 3171 3171        
3 A' 1697 1697        
4 A' 1550 1550        
5 A' 1318 1318        
6 A' 1067 1067        
7 A' 1019 1019        
8 A' 670 670        
9 A" 3266 3266        
10 A" 1128 1128        
11 A" 990 990        
12 A" 767 767        

Unscaled Zero Point Vibrational Energy (zpe) 9964.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9964.6 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/6-31+G**
ABC
1.16863 0.73808 0.49796

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability