return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-94.349414
Energy at 298.15K-94.352332
HF Energy-93.990582
Nuclear repulsion energy32.874732
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(2df,p)
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' 3674 3480 24.35      
2 A' 3546 3359 0.91      
3 A' 2979 2821 101.10      
4 A' 1721 1630 24.02      
5 A' 1465 1388 19.29      
6 A' 1432 1357 16.23      
7 A' 1085 1028 17.83      
8 A" 1179 1117 10.25      
9 A" 806 764 164.06      

Unscaled Zero Point Vibrational Energy (zpe) 8943.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8471.3 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(2df,p)
ABC
6.82926 1.13287 0.97168

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.524 0.000
H3 -1.008 1.079 0.000
H4 -0.752 -1.126 0.000
H5 0.942 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31331.10992.08142.0107
N21.31331.92811.01281.0085
H31.10991.92812.22002.8645
H42.08141.01282.22001.6964
H52.01071.00852.86451.6964

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.473 C1 N2 H5 119.409
N2 C1 H3 105.132 H4 N2 H5 114.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability