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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-16.836218
Energy at 298.15K-16.839143
HF Energy-16.836218
Nuclear repulsion energy19.432624
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/CEP-121G*
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 3487 24.10 72.31 0.70 0.82
2 A' 3727 3367 1.72 146.66 0.20 0.34
3 A' 3123 2822 150.44 162.48 0.44 0.61
4 A' 1856 1677 39.33 10.52 0.57 0.72
5 A' 1516 1369 25.46 4.97 0.63 0.77
6 A' 1475 1333 51.08 7.56 0.26 0.41
7 A' 1146 1035 19.31 3.61 0.66 0.79
8 A" 1212 1095 12.13 2.21 0.75 0.86
9 A" 784 708 241.31 0.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9349.3 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8446.2 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/CEP-121G*
ABC
6.95885 1.12926 0.97160

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.789 0.000
N2 0.062 -0.528 0.000
H3 -0.993 1.095 0.000
H4 -0.753 -1.113 0.000
H5 0.933 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31651.09862.06902.0054
N21.31651.93561.00350.9993
H31.09861.93562.22082.8588
H42.06901.00352.22081.6889
H52.00540.99932.85881.6889

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.662 C1 N2 H5 119.357
N2 C1 H3 106.187 H4 N2 H5 114.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.196      
2 N -0.598      
3 H 0.081      
4 H 0.342      
5 H 0.371      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.505 -3.139 0.000 3.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.926 -2.393 0.000
y -2.393 -13.538 0.000
z 0.000 0.000 -13.808
Traceless
 xyz
x 1.747 -2.393 0.000
y -2.393 -0.671 0.000
z 0.000 0.000 -1.076
Polar
3z2-r2-2.152
x2-y21.612
xy-2.393
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.865 -0.200 0.000
y -0.200 3.618 0.000
z 0.000 0.000 1.864


<r2> (average value of r2) Å2
<r2> 17.989
(<r2>)1/2 4.241