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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-149.108749
Energy at 298.15K-149.113790
Nuclear repulsion energy71.102933
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 BLYP/3-21G*
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' 3565 3542 19.43      
2 A' 3426 3404 15.20      
3 A' 3233 3212 7.10      
4 A' 2908 2889 90.97      
5 A' 1668 1657 201.23      
6 A' 1608 1597 11.43      
7 A' 1346 1337 41.70      
8 A' 1299 1290 32.33      
9 A' 1072 1065 145.53      
10 A' 1038 1032 21.33      
11 A' 525 522 18.45      
12 A" 1029 1022 0.03      
13 A" 783 778 32.66      
14 A" 571 567 164.88      
15 A" 205 204 203.90      

Unscaled Zero Point Vibrational Energy (zpe) 12137.5 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12058.6 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 BLYP/3-21G*
ABC
2.17712 0.35131 0.30250

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
N2 -1.047 -0.481 0.000
N3 1.235 0.026 0.000
H4 -0.370 1.467 0.000
H5 -2.019 -0.180 0.000
H6 -0.825 -1.479 0.000
H7 1.897 0.831 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.38391.29741.10652.10782.07441.9402
N21.38392.33762.06251.01801.02233.2230
N31.29742.33762.15633.26092.55181.0416
H41.10652.06252.15632.33142.98112.3543
H52.10781.01803.26092.33141.76434.0448
H62.07441.02232.55182.98111.76433.5702
H71.94023.22301.04162.35434.04483.5702

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 121.961 C1 N2 H6 118.332
C1 N3 H7 111.627 N2 C1 N3 121.307
N2 C1 H4 111.338 N3 C1 H4 127.355
H5 N2 H6 119.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.262      
2 N -0.662      
3 N -0.556      
4 H 0.146      
5 H 0.288      
6 H 0.295      
7 H 0.226      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.358 0.925 0.000 2.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.556 3.106 0.000
y 3.106 -15.478 0.000
z 0.000 0.000 -20.101
Traceless
 xyz
x 2.234 3.106 0.000
y 3.106 2.350 0.000
z 0.000 0.000 -4.584
Polar
3z2-r2-9.168
x2-y2-0.077
xy3.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.279 0.430 0.000
y 0.430 3.496 0.000
z 0.000 0.000 1.038


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