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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/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/cc-pVDZ
 hartrees
Energy at 0K-93.990049
Energy at 298.15K-93.992975
HF Energy-93.990049
Nuclear repulsion energy33.019720
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/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' 3841 3488 35.14 77.12 0.71 0.83
2 A' 3714 3373 3.54 138.27 0.17 0.30
3 A' 3097 2812 136.80 160.39 0.39 0.56
4 A' 1812 1646 39.63 9.05 0.60 0.75
5 A' 1517 1378 22.72 7.54 0.14 0.24
6 A' 1495 1358 31.64 6.63 0.75 0.86
7 A' 1144 1039 19.78 3.09 0.64 0.78
8 A" 1211 1100 12.05 1.02 0.75 0.86
9 A" 779 707 194.43 0.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9305.9 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 8449.8 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/cc-pVDZ
ABC
6.92507 1.14031 0.97909

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 -0.524 0.000
H3 -0.997 1.098 0.000
H4 -0.755 -1.109 0.000
H5 0.934 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30781.10592.06182.0024
N21.30781.93791.00531.0022
H31.10591.93792.22042.8660
H42.06181.00532.22041.6913
H52.00241.00222.86601.6913

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.583 C1 N2 H5 119.607
N2 C1 H3 106.513 H4 N2 H5 114.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.139      
2 N -0.124      
3 H 0.022      
4 H 0.108      
5 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.389 -3.041 0.000 3.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.867 -2.241 0.000
y -2.241 -13.366 0.000
z 0.000 0.000 -13.381
Traceless
 xyz
x 1.507 -2.241 0.000
y -2.241 -0.743 0.000
z 0.000 0.000 -0.764
Polar
3z2-r2-1.529
x2-y21.500
xy-2.241
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.631 -0.297 0.000
y -0.297 3.359 0.000
z 0.000 0.000 1.588


<r2> (average value of r2) Å2
<r2> 19.610
(<r2>)1/2 4.428