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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-94.548548
Energy at 298.15K-94.551467
HF Energy-94.548548
Nuclear repulsion energy32.802745
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 wB97X-D/6-31+G**
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' 3635 3462 30.93 64.67 0.71 0.83
2 A' 3481 3315 2.37 237.41 0.23 0.38
3 A' 2956 2815 115.53 143.50 0.61 0.75
4 A' 1717 1635 20.53 16.64 0.66 0.79
5 A' 1455 1385 24.05 12.73 0.30 0.46
6 A' 1405 1338 39.78 3.17 0.46 0.63
7 A' 1092 1040 21.78 4.95 0.61 0.76
8 A" 1158 1103 11.80 1.10 0.75 0.86
9 A" 822 783 193.62 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8860.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8437.5 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 wB97X-D/6-31+G**
ABC
6.80930 1.12823 0.96787

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

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 -1.005 1.090 0.000
H4 -0.755 -1.133 0.000
H5 0.946 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31471.10912.08942.0131
N21.31471.93581.01901.0125
H31.10911.93582.23662.8732
H42.08941.01902.23661.7054
H52.01311.01252.87321.7054

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.628 C1 N2 H5 119.200
N2 C1 H3 105.688 H4 N2 H5 114.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.192      
2 N -0.521      
3 H 0.082      
4 H 0.297      
5 H 0.333      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.530 -3.396 0.000 3.725
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.219 -2.479 0.000
y -2.479 -13.812 0.000
z 0.000 0.000 -14.155
Traceless
 xyz
x 1.764 -2.479 0.000
y -2.479 -0.625 0.000
z 0.000 0.000 -1.139
Polar
3z2-r2-2.278
x2-y21.592
xy-2.479
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.232 -0.007 0.000
y -0.007 4.393 0.000
z 0.000 0.000 2.406


<r2> (average value of r2) Å2
<r2> 20.074
(<r2>)1/2 4.480