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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-94.128577
Energy at 298.15K-94.131533
HF Energy-93.934961
Nuclear repulsion energy32.400995
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 CISD/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' 3664 3436 16.63      
2 A' 3504 3286 1.97      
3 A' 2863 2685 162.90      
4 A' 1812 1699 20.82      
5 A' 1460 1370 38.03      
6 A' 1407 1319 24.16      
7 A' 1111 1042 22.17      
8 A" 1162 1090 13.85      
9 A" 946 887 306.14      

Unscaled Zero Point Vibrational Energy (zpe) 8964.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8407.2 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 CISD/6-31G
ABC
6.79028 1.08933 0.93873

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.802 0.000
N2 0.063 -0.537 0.000
H3 -1.013 1.122 0.000
H4 -0.751 -1.148 0.000
H5 0.947 -1.026 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33871.12202.11322.0306
N21.33871.97691.01781.0107
H31.12201.97692.28542.9077
H42.11321.01782.28541.7025
H52.03061.01072.90771.7025

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.932 C1 N2 H5 118.945
N2 C1 H3 106.577 H4 N2 H5 114.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability