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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-94.325826
Energy at 298.15K-94.328741
HF Energy-93.998615
Nuclear repulsion energy32.661733
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)/6-311G*
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' 3610 3475        
2 A' 3446 3318        
3 A' 2885 2778        
4 A' 1760 1695        
5 A' 1438 1384        
6 A' 1416 1364        
7 A' 1090 1049        
8 A" 1160 1117        
9 A" 805 775        

Unscaled Zero Point Vibrational Energy (zpe) 8805.1 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 8477.5 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)/6-311G*
ABC
6.74110 1.11749 0.95858

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.795 0.000
N2 0.063 -0.528 0.000
H3 -1.015 1.081 0.000
H4 -0.756 -1.134 0.000
H5 0.946 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32361.11592.09672.0208
N21.32361.93701.01931.0118
H31.11591.93702.23022.8759
H42.09671.01932.23021.7060
H52.02081.01182.87591.7060

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.503 C1 N2 H5 119.230
N2 C1 H3 104.801 H4 N2 H5 114.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability