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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-94.139910
Energy at 298.15K-94.142862
HF Energy-93.934498
Nuclear repulsion energy32.332596
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' 3625 3478 15.81      
2 A' 3468 3327 0.88      
3 A' 2804 2690 168.79      
4 A' 1798 1726 22.28      
5 A' 1448 1390 37.58      
6 A' 1402 1345 28.53      
7 A' 1102 1058 19.94      
8 A" 1156 1109 13.57      
9 A" 940 902 304.57      

Unscaled Zero Point Vibrational Energy (zpe) 8871.8 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8512.5 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
6.72755 1.08684 0.93568

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 0.803 0.000
N2 0.063 -0.537 0.000
H3 -1.020 1.120 0.000
H4 -0.752 -1.151 0.000
H5 0.951 -1.028 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.34031.12802.11782.0348
N21.34031.97911.02101.0141
H31.12801.97912.28652.9143
H42.11781.02102.28651.7074
H52.03481.01412.91431.7074

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.983 C1 N2 H5 118.949
N2 C1 H3 106.288 H4 N2 H5 114.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability