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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-94.270414
Energy at 298.15K-94.273328
HF Energy-93.973356
Nuclear repulsion energy32.705543
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' 3623 3429 16.76      
2 A' 3487 3300 0.37      
3 A' 2927 2771 140.20      
4 A' 1752 1658 23.38      
5 A' 1474 1395 19.55      
6 A' 1439 1362 22.89      
7 A' 1093 1034 18.54      
8 A" 1175 1112 10.94      
9 A" 806 763 218.58      

Unscaled Zero Point Vibrational Energy (zpe) 8887.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8411.8 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
6.75596 1.12215 0.96231

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 -1.014 1.081 0.000
H4 -0.752 -1.140 0.000
H5 0.949 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31911.11492.09842.0195
N21.31911.93451.02081.0153
H31.11491.93452.23682.8766
H42.09841.02082.23681.7054
H52.01951.01532.87661.7054

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.012 C1 N2 H5 119.224
N2 C1 H3 104.962 H4 N2 H5 113.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability