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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/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 MP3/Def2TZVPP
 hartrees
Energy at 0K-94.399466
Energy at 298.15K-94.402387
HF Energy-94.022631
Nuclear repulsion energy33.007626
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 MP3/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' 3675 3675 31.17      
2 A' 3544 3544 0.18      
3 A' 2978 2978 99.58      
4 A' 1719 1719 28.05      
5 A' 1471 1471 18.10      
6 A' 1423 1423 19.12      
7 A' 1086 1086 17.81      
8 A" 1180 1180 10.74      
9 A" 813 813 162.65      

Unscaled Zero Point Vibrational Energy (zpe) 8944.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8944.0 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 MP3/Def2TZVPP
ABC
6.87994 1.14231 0.97965

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.784 0.000
N2 0.063 -0.523 0.000
H3 -0.999 1.086 0.000
H4 -0.757 -1.113 0.000
H5 0.938 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30751.10372.06712.0025
N21.30751.92771.00981.0051
H31.10371.92772.21252.8589
H42.06711.00982.21251.6978
H52.00251.00512.85891.6978

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.764 C1 N2 H5 119.403
N2 C1 H3 105.851 H4 N2 H5 114.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability