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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-93.640814
Energy at 298.15K-93.643770
HF Energy-93.451803
Nuclear repulsion energy32.501180
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 CID/3-21G*
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' 3583 3334 16.63      
2 A' 3441 3202 0.45      
3 A' 2826 2630 149.28      
4 A' 1810 1684 20.40      
5 A' 1468 1366 36.08      
6 A' 1397 1299 15.42      
7 A' 1116 1039 20.37      
8 A" 1186 1104 9.21      
9 A" 935 870 271.62      

Unscaled Zero Point Vibrational Energy (zpe) 8880.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8263.6 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 CID/3-21G*
ABC
6.76602 1.10138 0.94719

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.797 0.000
N2 0.063 -0.533 0.000
H3 -1.013 1.115 0.000
H4 -0.753 -1.146 0.000
H5 0.950 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33031.12142.10802.0259
N21.33031.96771.02051.0142
H31.12141.96772.27622.9029
H42.10801.02052.27621.7075
H52.02591.01422.90291.7075

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.952 C1 N2 H5 118.943
N2 C1 H3 106.446 H4 N2 H5 114.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability