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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-94.406444
Energy at 298.15K-94.402485
HF Energy-93.974349
Nuclear repulsion energy33.071813
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 HF/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' 3859 3636 25.69 76.75 0.68 0.81
2 A' 3738 3522 2.10 139.09 0.19 0.31
3 A' 3121 2941 151.01 129.70 0.39 0.57
4 A' 1867 1759 36.72 12.40 0.53 0.69
5 A' 1530 1442 15.13 7.26 0.34 0.51
6 A' 1514 1426 49.74 8.54 0.52 0.68
7 A' 1160 1093 20.45 4.37 0.69 0.81
8 A" 1221 1151 9.88 1.27 0.75 0.86
9 A" 807 760 253.37 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9408.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8864.7 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 MP2=FULL/6-31G*
ABC
6.78943 1.12508 0.96514

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.792 0.000
N2 0.062 -0.525 0.000
H3 -1.008 1.081 0.000
H4 -0.751 -1.143 0.000
H5 0.950 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31711.10862.09912.0156
N21.31711.92961.02171.0150
H31.10861.92962.23822.8698
H42.09911.02172.23821.7056
H52.01561.01502.86981.7056

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.051 C1 N2 H5 119.474
N2 C1 H3 106.345 H4 N2 H5 114.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability