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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-93.974349
Energy at 298.15K-93.977283
HF Energy-93.974349
Nuclear repulsion energy33.075859
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 HF/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' 3859 3467 25.69 76.75 0.68 0.81
2 A' 3738 3359 2.10 139.09 0.19 0.31
3 A' 3121 2804 151.01 129.70 0.39 0.57
4 A' 1867 1677 36.72 12.40 0.53 0.69
5 A' 1530 1375 15.13 7.26 0.34 0.51
6 A' 1514 1360 49.74 8.54 0.52 0.68
7 A' 1160 1043 20.45 4.37 0.69 0.81
8 A" 1221 1097 9.88 1.27 0.75 0.86
9 A" 807 725 253.37 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9408.5 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8453.6 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 HF/6-31G*
ABC
7.01275 1.14015 0.98070

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.784 0.000
N2 0.062 -0.524 0.000
H3 -0.990 1.093 0.000
H4 -0.748 -1.114 0.000
H5 0.931 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30851.09642.06391.9985
N21.30851.92901.00170.9982
H31.09641.92902.22002.8521
H42.06391.00172.22001.6815
H51.99850.99822.85211.6815

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.083 C1 N2 H5 119.477
N2 C1 H3 106.325 H4 N2 H5 114.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.081      
2 N -0.775      
3 H 0.101      
4 H 0.368      
5 H 0.387      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.340 -3.009 0.000 3.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.732 -2.131 0.000
y -2.131 -13.227 0.000
z 0.000 0.000 -13.450
Traceless
 xyz
x 1.606 -2.131 0.000
y -2.131 -0.636 0.000
z 0.000 0.000 -0.970
Polar
3z2-r2-1.941
x2-y21.495
xy-2.131
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.506 -0.328 0.000
y -0.328 3.248 0.000
z 0.000 0.000 1.403


<r2> (average value of r2) Å2
<r2> 19.533
(<r2>)1/2 4.420