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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-94.489969
Energy at 298.15K-94.492890
HF Energy-94.489969
Nuclear repulsion energy32.905985
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 HSEh1PBE/6-311G**
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' 3581 3439 15.96 92.90 0.62 0.77
2 A' 3412 3277 17.21 302.45 0.28 0.44
3 A' 2923 2807 118.30 164.00 0.48 0.65
4 A' 1702 1635 12.75 22.14 0.44 0.61
5 A' 1462 1404 10.41 7.48 0.37 0.54
6 A' 1396 1341 19.12 3.43 0.62 0.77
7 A' 1079 1036 26.06 9.80 0.52 0.69
8 A" 1170 1123 12.52 1.07 0.75 0.86
9 A" 821 788 171.91 0.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8772.5 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8425.1 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 HSEh1PBE/6-311G**
ABC
6.81876 1.13852 0.97562

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.522 0.000
H3 -1.006 1.088 0.000
H4 -0.754 -1.133 0.000
H5 0.945 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30701.11082.08502.0077
N21.30701.93231.02021.0123
H31.11081.93232.23542.8710
H42.08501.02022.23541.7028
H52.00771.01232.87101.7028

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.816 C1 N2 H5 119.372
N2 C1 H3 105.817 H4 N2 H5 113.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.184      
2 N -0.337      
3 H 0.078      
4 H 0.205      
5 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.296 -3.221 0.000 3.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.825 -2.212 0.000
y -2.212 -13.403 0.000
z 0.000 0.000 -13.578
Traceless
 xyz
x 1.666 -2.212 0.000
y -2.212 -0.701 0.000
z 0.000 0.000 -0.965
Polar
3z2-r2-1.929
x2-y21.578
xy-2.212
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.948 -0.155 0.000
y -0.155 3.945 0.000
z 0.000 0.000 1.801


<r2> (average value of r2) Å2
<r2> 19.714
(<r2>)1/2 4.440