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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-93.999968
Energy at 298.15K-94.002909
HF Energy-93.999968
Nuclear repulsion energy33.150130
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/6-311G*
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' 3879 3508 22.42 69.31 0.69 0.82
2 A' 3754 3396 0.96 131.99 0.21 0.35
3 A' 3111 2813 142.27 149.95 0.43 0.60
4 A' 1885 1705 37.69 9.75 0.56 0.72
5 A' 1531 1385 18.37 5.19 0.43 0.60
6 A' 1507 1363 44.74 7.32 0.31 0.47
7 A' 1168 1057 20.84 3.22 0.68 0.81
8 A" 1225 1107 11.71 1.09 0.75 0.86
9 A" 815 737 236.36 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9437.5 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 8535.3 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/6-311G*
ABC
7.03308 1.14530 0.98491

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.782 0.000
N2 0.062 -0.524 0.000
H3 -0.989 1.094 0.000
H4 -0.750 -1.104 0.000
H5 0.927 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30591.09632.05341.9946
N21.30591.92900.99830.9942
H31.09631.92902.21012.8490
H42.05340.99832.21011.6790
H51.99460.99422.84901.6790

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.504 C1 N2 H5 119.651
N2 C1 H3 106.508 H4 N2 H5 114.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.155      
2 N -0.708      
3 H 0.146      
4 H 0.348      
5 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.448 -3.068 0.000 3.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.849 -2.291 0.000
y -2.291 -13.424 0.000
z 0.000 0.000 -13.686
Traceless
 xyz
x 1.707 -2.291 0.000
y -2.291 -0.657 0.000
z 0.000 0.000 -1.050
Polar
3z2-r2-2.100
x2-y21.576
xy-2.291
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.655 -0.241 0.000
y -0.241 3.425 0.000
z 0.000 0.000 1.680


<r2> (average value of r2) Å2
<r2> 19.597
(<r2>)1/2 4.427