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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-149.011458
Energy at 298.15K-149.016960
Nuclear repulsion energy72.655540
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
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' 4007 3618 54.95      
2 A' 3861 3486 50.10      
3 A' 3761 3396 3.67      
4 A' 3272 2955 53.35      
5 A' 1895 1711 372.67      
6 A' 1813 1637 39.09      
7 A' 1554 1403 71.45      
8 A' 1456 1315 56.89      
9 A' 1195 1079 108.82      
10 A' 1182 1067 75.76      
11 A' 591 533 23.99      
12 A" 1212 1095 9.46      
13 A" 896 809 50.53      
14 A" 654 590 420.58      
15 A" 421 380 168.03      

Unscaled Zero Point Vibrational Energy (zpe) 13885.0 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 12536.7 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
ABC
2.32704 0.36249 0.31363

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.411 0.000
N2 -1.034 -0.472 0.000
N3 1.210 0.034 0.000
H4 -0.315 1.444 0.000
H5 -1.977 -0.176 0.000
H6 -0.832 -1.443 0.000
H7 1.889 0.772 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.35941.26731.08012.06202.03191.9227
N21.35942.30032.04650.98830.99173.1758
N31.26732.30032.07653.19382.52051.0018
H41.08012.04652.07652.32122.93302.3035
H52.06200.98833.19382.32121.70733.9798
H62.03190.99172.52052.93301.70733.5079
H71.92273.17581.00182.30353.97983.5079

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 122.092 C1 N2 H6 118.761
C1 N3 H7 115.345 N2 C1 N3 122.225
N2 C1 H4 113.563 N3 C1 H4 124.212
H5 N2 H6 119.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.351      
2 N -0.902      
3 N -0.657      
4 H 0.170      
5 H 0.365      
6 H 0.384      
7 H 0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.530 1.745 0.000 3.073
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.456 3.367 0.000
y 3.367 -15.440 0.000
z 0.000 0.000 -20.797
Traceless
 xyz
x 1.662 3.367 0.000
y 3.367 3.187 0.000
z 0.000 0.000 -4.848
Polar
3z2-r2-9.697
x2-y2-1.016
xy3.367
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.164 0.161 0.000
y 0.161 3.102 0.000
z 0.000 0.000 1.251


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000