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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-94.273754
Energy at 298.15K-94.276676
HF Energy-93.973598
Nuclear repulsion energy32.784793
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=FULL/6-31G*
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' 3648 3423 18.26      
2 A' 3510 3293 0.60      
3 A' 2962 2780 135.71      
4 A' 1760 1651 22.51      
5 A' 1489 1397 16.20      
6 A' 1447 1357 23.66      
7 A' 1099 1031 19.51      
8 A" 1186 1113 10.80      
9 A" 819 768 218.30      

Unscaled Zero Point Vibrational Energy (zpe) 8959.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8406.5 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 MP3=FULL/6-31G*
ABC
6.78753 1.12785 0.96714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.524 0.000
H3 -1.011 1.080 0.000
H4 -0.751 -1.138 0.000
H5 0.947 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31551.11182.09372.0144
N21.31551.93031.01921.0134
H31.11181.93032.23302.8702
H42.09371.01922.23301.7026
H52.01441.01342.87021.7026

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.019 C1 N2 H5 119.192
N2 C1 H3 105.050 H4 N2 H5 113.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability