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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-94.311021
Energy at 298.15K-94.313948
HF Energy-93.999167
Nuclear repulsion energy32.826118
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/6-311G*
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' 3658 3494 17.81      
2 A' 3517 3359 0.28      
3 A' 2925 2794 129.10      
4 A' 1781 1701 25.77      
5 A' 1470 1404 19.36      
6 A' 1448 1383 22.60      
7 A' 1108 1059 18.94      
8 A" 1180 1127 14.13      
9 A" 821 784 203.99      

Unscaled Zero Point Vibrational Energy (zpe) 8954.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8552.6 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/6-311G*
ABC
6.78519 1.13064 0.96915

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.525 0.000
H3 -1.011 1.079 0.000
H4 -0.755 -1.125 0.000
H5 0.943 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31511.11302.08312.0120
N21.31511.93101.01521.0092
H31.11301.93102.21942.8679
H42.08311.01522.21941.7018
H52.01201.00922.86791.7018

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.255 C1 N2 H5 119.324
N2 C1 H3 105.055 H4 N2 H5 114.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability