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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: SVWN/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at SVWN/6-311G*
 hartrees
Energy at 0K-149.238995
Energy at 298.15K-149.244167
Nuclear repulsion energy72.318363
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 SVWN/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 3641 3606 33.30      
2 A 3498 3465 20.16      
3 A 3455 3422 3.00      
4 A 2936 2908 78.87      
5 A 1740 1723 280.25      
6 A 1578 1563 53.23      
7 A 1374 1361 28.75      
8 A 1305 1292 22.02      
9 A 1102 1091 98.01      
10 A 1057 1047 29.53      
11 A 1000 991 0.76      
12 A 782 774 46.80      
13 A 578 573 125.14      
14 A 526 521 37.90      
15 A 292 290 210.22      

Unscaled Zero Point Vibrational Energy (zpe) 12432.5 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 12313.1 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 SVWN/6-311G*
ABC
2.23206 0.36484 0.31455

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.118 0.392 -0.002
N2 1.124 -0.149 -0.051
N3 -1.165 -0.329 0.014
H4 -0.098 1.502 -0.011
H5 1.932 0.401 0.214
H6 1.176 -1.159 0.073
H7 -2.009 0.250 -0.006

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.35571.27191.10942.06192.02171.8963
N21.35572.29712.05401.01341.01853.1585
N31.27192.29712.11953.18902.48501.0239
H41.10942.05402.11952.32022.95092.2844
H52.06191.01343.18902.32021.73913.9505
H62.02171.01852.48502.95091.73913.4841
H71.89633.15851.02392.28443.95053.4841

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 120.304 C1 N2 H6 116.031
C1 N3 H7 110.913 N2 C1 N3 121.871
N2 C1 H4 112.476 N3 C1 H4 125.625
H5 N2 H6 117.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.068      
2 N -0.715      
3 N -0.537      
4 H 0.182      
5 H 0.357      
6 H 0.355      
7 H 0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.967 1.731 0.604 2.689
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.411 -2.784 1.344
y -2.784 -17.376 0.008
z 1.344 0.008 -20.828
Traceless
 xyz
x 4.692 -2.784 1.344
y -2.784 0.243 0.008
z 1.344 0.008 -4.935
Polar
3z2-r2-9.870
x2-y22.966
xy-2.784
xz1.344
yz0.008


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.698 0.192 0.028
y 0.192 4.031 -0.017
z 0.028 -0.017 2.106


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