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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-94.007630
Energy at 298.15K-94.010570
HF Energy-94.007630
Nuclear repulsion energy33.128257
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' 3845 3494 30.45 67.66 0.70 0.82
2 A' 3722 3381 3.27 129.33 0.19 0.32
3 A' 3086 2803 128.88 150.80 0.42 0.59
4 A' 1840 1672 42.14 8.82 0.54 0.70
5 A' 1517 1378 12.22 4.75 0.17 0.29
6 A' 1502 1365 47.23 7.81 0.44 0.61
7 A' 1156 1050 20.45 3.02 0.66 0.79
8 A" 1217 1106 11.81 1.11 0.75 0.86
9 A" 813 738 211.75 0.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9348.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8493.0 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
7.00398 1.14517 0.98424

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 0.063 0.782 0.000
N2 0.063 -0.524 0.000
H3 -0.989 1.096 0.000
H4 -0.753 -1.103 0.000
H5 0.929 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30581.09762.05331.9956
N21.30581.93161.00010.9964
H31.09761.93162.21132.8531
H42.05331.00012.21131.6847
H51.99560.99642.85311.6847

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.339 C1 N2 H5 119.568
N2 C1 H3 106.646 H4 N2 H5 115.093
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 -0.101      
2 N -0.389      
3 H 0.049      
4 H 0.209      
5 H 0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.431 -3.019 0.000 3.341
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.855 -2.277 0.000
y -2.277 -13.435 0.000
z 0.000 0.000 -13.566
Traceless
 xyz
x 1.645 -2.277 0.000
y -2.277 -0.725 0.000
z 0.000 0.000 -0.921
Polar
3z2-r2-1.841
x2-y21.580
xy-2.277
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.706 -0.238 0.000
y -0.238 3.482 0.000
z 0.000 0.000 1.768


<r2> (average value of r2) Å2
<r2> 19.588
(<r2>)1/2 4.426