return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-94.255741
Energy at 298.15K-94.258666
HF Energy-93.973481
Nuclear repulsion energy32.752944
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 MP2=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' 3632 3422 22.23 82.40 0.62 0.77
2 A' 3475 3274 0.87 191.77 0.23 0.38
3 A' 2998 2825 128.81 116.21 0.42 0.59
4 A' 1746 1645 15.50 16.01 0.48 0.65
5 A' 1478 1393 12.35 14.12 0.35 0.52
6 A' 1438 1355 20.56 8.22 0.53 0.69
7 A' 1094 1030 21.59 6.77 0.60 0.75
8 A" 1197 1128 11.11 1.26 0.75 0.86
9 A" 831 783 213.15 0.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8944.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8427.3 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 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 127.215 C1 N2 H5 119.043
N2 C1 H3 105.081 H4 N2 H5 113.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability