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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-93.983682
Energy at 298.15K-93.986618
HF Energy-93.983682
Nuclear repulsion energy33.084655
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' 3869 3492 27.24 75.76 0.70 0.82
2 A' 3743 3378 2.81 137.17 0.17 0.29
3 A' 3090 2789 148.11 130.32 0.39 0.56
4 A' 1845 1665 40.27 11.62 0.53 0.69
5 A' 1521 1373 14.73 6.75 0.21 0.35
6 A' 1506 1360 47.92 9.16 0.62 0.77
7 A' 1155 1043 20.25 4.21 0.68 0.81
8 A" 1215 1096 10.35 1.28 0.75 0.86
9 A" 813 734 241.66 0.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9378.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8464.8 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
6.99878 1.14119 0.98120

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 -0.525 0.000
H3 -0.992 1.094 0.000
H4 -0.749 -1.110 0.000
H5 0.931 -1.013 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30841.09862.06011.9959
N21.30841.93161.00020.9969
H31.09861.93162.21762.8527
H42.06011.00022.21761.6828
H51.99590.99692.85271.6828

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.827 C1 N2 H5 119.338
N2 C1 H3 106.411 H4 N2 H5 114.834
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 -0.038      
2 N -0.626      
3 H 0.057      
4 H 0.294      
5 H 0.314      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.328 -2.993 0.000 3.275
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.715 -2.123 0.000
y -2.123 -13.215 0.000
z 0.000 0.000 -13.404
Traceless
 xyz
x 1.594 -2.123 0.000
y -2.123 -0.655 0.000
z 0.000 0.000 -0.939
Polar
3z2-r2-1.878
x2-y21.500
xy-2.123
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.546 -0.331 0.000
y -0.331 3.281 0.000
z 0.000 0.000 1.439


<r2> (average value of r2) Å2
<r2> 19.510
(<r2>)1/2 4.417