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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-93.991153
Energy at 298.15K-93.994091
HF Energy-93.991153
Nuclear repulsion energy33.154353
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(2df,p)
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 3494 28.79 66.95 0.70 0.82
2 A' 3739 3386 3.77 122.49 0.16 0.28
3 A' 3083 2792 121.90 120.38 0.38 0.55
4 A' 1834 1661 36.77 9.68 0.55 0.71
5 A' 1516 1373 8.68 5.18 0.19 0.32
6 A' 1502 1360 47.09 8.87 0.48 0.65
7 A' 1152 1043 19.86 3.33 0.64 0.78
8 A" 1215 1100 9.86 1.00 0.75 0.86
9 A" 813 736 192.40 0.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9356.5 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8472.3 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(2df,p)
ABC
7.01145 1.14709 0.98581

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.781 0.000
N2 0.063 -0.523 0.000
H3 -0.992 1.092 0.000
H4 -0.749 -1.104 0.000
H5 0.928 -1.014 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30471.09922.05311.9937
N21.30471.92920.99830.9953
H31.09921.92922.21002.8504
H42.05310.99832.21001.6799
H51.99370.99532.85041.6799

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.592 C1 N2 H5 119.570
N2 C1 H3 106.429 H4 N2 H5 114.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.229      
2 N -0.472      
3 H 0.107      
4 H 0.291      
5 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.276 -2.998 0.000 3.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.658 -2.085 0.000
y -2.085 -13.178 0.000
z 0.000 0.000 -13.400
Traceless
 xyz
x 1.631 -2.085 0.000
y -2.085 -0.649 0.000
z 0.000 0.000 -0.982
Polar
3z2-r2-1.965
x2-y21.520
xy-2.085
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.639 -0.309 0.000
y -0.309 3.354 0.000
z 0.000 0.000 1.732


<r2> (average value of r2) Å2
<r2> 19.440
(<r2>)1/2 4.409