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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-93.998781
Energy at 298.15K-94.001717
HF Energy-93.998781
Nuclear repulsion energy33.038587
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/aug-cc-pVDZ
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' 3851 3507 36.83 61.60 0.72 0.84
2 A' 3721 3389 4.23 157.17 0.14 0.25
3 A' 3108 2830 106.87 149.68 0.40 0.57
4 A' 1825 1661 47.10 6.45 0.72 0.83
5 A' 1499 1365 30.95 5.65 0.23 0.37
6 A' 1490 1357 29.43 7.30 0.10 0.19
7 A' 1146 1044 20.06 3.04 0.27 0.43
8 A" 1198 1090 12.84 0.29 0.75 0.86
9 A" 807 734 190.02 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9322.4 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 8488.9 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/aug-cc-pVDZ
ABC
6.95760 1.13923 0.97894

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.526 0.000
H3 -0.992 1.105 0.000
H4 -0.758 -1.101 0.000
H5 0.932 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30901.10292.05532.0001
N21.30901.94221.00220.9986
H31.10291.94222.21852.8651
H42.05531.00222.21851.6912
H52.00010.99862.86511.6912

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.038 C1 N2 H5 119.559
N2 C1 H3 106.957 H4 N2 H5 115.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.087      
2 N 0.010      
3 H -0.117      
4 H -0.025      
5 H 0.045      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.455 -3.046 0.000 3.376
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.215 -2.426 0.000
y -2.426 -13.713 0.000
z 0.000 0.000 -14.082
Traceless
 xyz
x 1.682 -2.426 0.000
y -2.426 -0.564 0.000
z 0.000 0.000 -1.118
Polar
3z2-r2-2.236
x2-y21.497
xy-2.426
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.359 -0.046 0.000
y -0.046 4.142 0.000
z 0.000 0.000 2.734


<r2> (average value of r2) Å2
<r2> 19.894
(<r2>)1/2 4.460