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

using model chemistry: QCISD(T)=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-132.353481
Energy at 298.15K-132.356470
HF Energy-131.852564
Nuclear repulsion energy62.780755
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/aug-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' 3227 3130        
2 A' 3114 3021        
3 A' 1655 1605        
4 A' 1490 1446        
5 A' 1284 1246        
6 A' 1028 997        
7 A' 982 953        
8 A' 641 622        
9 A" 3213 3117        
10 A" 1085 1053        
11 A" 961 932        
12 A" 747 725        

Unscaled Zero Point Vibrational Energy (zpe) 9713.1 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 9422.7 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/aug-cc-pVDZ
ABC
1.15211 0.72354 0.48972

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability