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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-94.423411
Energy at 298.15K-94.426317
HF Energy-94.019960
Nuclear repulsion energy32.772793
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/aug-cc-pVTZ
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' 3593 3496        
2 A' 3448 3355        
3 A' 2922 2844        
4 A' 1686 1641        
5 A' 1422 1384        
6 A' 1389 1352        
7 A' 1065 1037        
8 A" 1158 1127        
9 A" 787 766        

Unscaled Zero Point Vibrational Energy (zpe) 8735.7 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 8501.6 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/aug-cc-pVTZ
ABC
6.78797 1.12532 0.96529

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.527 0.000
H3 -1.005 1.087 0.000
H4 -0.761 -1.123 0.000
H5 0.945 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31851.10862.08402.0155
N21.31851.93611.01671.0108
H31.10861.93612.22392.8722
H42.08401.01672.22391.7089
H52.01551.01082.87221.7089

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.868 C1 N2 H5 119.245
N2 C1 H3 105.495 H4 N2 H5 114.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability