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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4=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 MP4=FULL/Def2TZVPP
 hartrees
Energy at 0K-94.456373
Energy at 298.15K-94.459283
HF Energy-94.022238
Nuclear repulsion energy32.871514
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=FULL/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' 3607 3607        
2 A' 3462 3462        
3 A' 2930 2930        
4 A' 1690 1690        
5 A' 1430 1430        
6 A' 1400 1400        
7 A' 1069 1069        
8 A" 1171 1171        
9 A" 799 799        

Unscaled Zero Point Vibrational Energy (zpe) 8778.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8778.3 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=FULL/Def2TZVPP
ABC
6.82711 1.13240 0.97129

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.525 0.000
H3 -1.003 1.083 0.000
H4 -0.758 -1.120 0.000
H5 0.943 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31431.10532.07852.0101
N21.31431.92921.01411.0084
H31.10531.92922.21692.8634
H42.07851.01412.21691.7037
H52.01011.00842.86341.7037

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.935 C1 N2 H5 119.279
N2 C1 H3 105.426 H4 N2 H5 114.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability