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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/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 MP4/Def2TZVPP
 hartrees
Energy at 0K-94.417938
Energy at 298.15K-94.420844
HF Energy-94.022060
Nuclear repulsion energy32.819123
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 MP4/Def2TZVPP
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' 3609 3609        
2 A' 3463 3463        
3 A' 2928 2928        
4 A' 1685 1685        
5 A' 1427 1427        
6 A' 1395 1395        
7 A' 1065 1065        
8 A" 1165 1165        
9 A" 793 793        

Unscaled Zero Point Vibrational Energy (zpe) 8764.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8764.9 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 MP4/Def2TZVPP
ABC
6.79923 1.12899 0.96822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.526 0.000
H3 -1.005 1.083 0.000
H4 -0.759 -1.122 0.000
H5 0.944 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31651.10792.08162.0125
N21.31651.93181.01531.0095
H31.10791.93182.21902.8671
H42.08161.01532.21901.7061
H52.01251.00952.86711.7061

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.937 C1 N2 H5 119.226
N2 C1 H3 105.328 H4 N2 H5 114.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability