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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-94.298055
Energy at 298.15K-94.300976
HF Energy-93.983083
Nuclear repulsion energy32.802243
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 CCD/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' 3703 3472 17.07      
2 A' 3565 3342 0.28      
3 A' 2975 2789 145.76      
4 A' 1758 1648 22.24      
5 A' 1473 1381 20.84      
6 A' 1448 1357 22.53      
7 A' 1099 1030 16.49      
8 A" 1184 1110 9.73      
9 A" 809 758 203.50      

Unscaled Zero Point Vibrational Energy (zpe) 9005.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8443.7 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 CCD/6-31G**
ABC
6.81347 1.12651 0.96668

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.793 0.000
N2 0.063 -0.526 0.000
H3 -1.010 1.073 0.000
H4 -0.750 -1.132 0.000
H5 0.943 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31831.10892.08912.0137
N21.31831.92541.01391.0090
H31.10891.92542.22042.8619
H42.08911.01392.22041.6971
H52.01371.00902.86191.6971

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.722 C1 N2 H5 119.226
N2 C1 H3 104.654 H4 N2 H5 114.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability