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All results from a given calculation for CHNCH2 (2H-Azirine)

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 1A'
Energy calculated at QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-132.328015
Energy at 298.15K-132.331018
HF Energy-131.845331
Nuclear repulsion energy62.874990
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' 3233 3101        
2 A' 3124 2996        
3 A' 1675 1607        
4 A' 1497 1435        
5 A' 1305 1252        
6 A' 1028 986        
7 A' 985 944        
8 A' 657 630        
9 A" 3222 3090        
10 A" 1095 1050        
11 A" 968 928        
12 A" 759 728        

Unscaled Zero Point Vibrational Energy (zpe) 9773.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 9372.7 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
1.15363 0.72715 0.49167

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability