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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-94.248876
Energy at 298.15K-94.251799
HF Energy-93.973815
Nuclear repulsion energy32.825290
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/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' 3685 3404 19.37      
2 A' 3553 3282 0.16      
3 A' 2996 2768 136.19      
4 A' 1776 1640 25.66      
5 A' 1492 1378 20.72      
6 A' 1460 1348 23.90      
7 A' 1109 1024 19.23      
8 A" 1190 1100 10.83      
9 A" 814 752 224.66      

Unscaled Zero Point Vibrational Energy (zpe) 9037.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8348.1 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/6-31G*
ABC
6.82201 1.12921 0.96884

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

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 -1.008 1.081 0.000
H4 -0.751 -1.134 0.000
H5 0.945 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31501.10882.08912.0124
N21.31501.92931.01621.0110
H31.10881.92932.22962.8667
H42.08911.01622.22961.6993
H52.01241.01102.86671.6993

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.845 C1 N2 H5 119.240
N2 C1 H3 105.181 H4 N2 H5 113.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability