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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-132.513110
Energy at 298.15K-132.516144
HF Energy-131.889176
Nuclear repulsion energy63.623795
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3233 3233        
2 A' 3125 3125        
3 A' 1682 1682        
4 A' 1523 1523        
5 A' 1301 1301        
6 A' 1052 1052        
7 A' 1003 1003        
8 A' 675 675        
9 A" 3218 3218        
10 A" 1121 1121        
11 A" 990 990        
12 A" 784 784        

Unscaled Zero Point Vibrational Energy (zpe) 9853.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9853.0 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/Def2TZVPP
ABC
1.18467 0.74215 0.50278

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability