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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-149.250519
Energy at 298.15K-149.255633
Nuclear repulsion energy72.329317
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 3653 3615 47.64      
2 A 3505 3468 26.81      
3 A 3471 3435 8.49      
4 A 2937 2906 70.47      
5 A 1733 1715 277.51      
6 A 1541 1525 55.84      
7 A 1361 1346 26.36      
8 A 1293 1280 22.13      
9 A 1093 1081 93.26      
10 A 1036 1026 29.43      
11 A 1001 991 1.79      
12 A 777 769 44.57      
13 A 571 565 97.26      
14 A 520 514 32.18      
15 A 254 251 192.62      

Unscaled Zero Point Vibrational Energy (zpe) 12371.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12243.1 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
2.23498 0.36497 0.31446

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 1.123 -0.150 -0.044
N3 -1.166 -0.329 0.012
H4 -0.098 1.501 -0.008
H5 1.937 0.407 0.183
H6 1.179 -1.160 0.067
H7 -2.007 0.253 -0.004

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.35511.27221.10862.06382.02431.8941
N21.35512.29642.05321.01261.01813.1561
N31.27222.29642.11923.19392.48811.0233
H41.10862.05322.11922.31782.95232.2812
H52.06381.01263.19392.31781.74543.9518
H62.02431.01812.48812.95231.74543.4860
H71.89413.15611.02332.28123.95183.4860

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 120.617 C1 N2 H6 116.359
C1 N3 H7 110.735 N2 C1 N3 121.832
N2 C1 H4 112.510 N3 C1 H4 125.638
H5 N2 H6 118.534
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 0.075      
2 N -0.430      
3 N -0.405      
4 H 0.097      
5 H 0.239      
6 H 0.238      
7 H 0.186      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.007 1.680 0.493 2.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.500 -2.684 1.089
y -2.684 -17.363 0.000
z 1.089 0.000 -20.639
Traceless
 xyz
x 4.501 -2.684 1.089
y -2.684 0.207 0.000
z 1.089 0.000 -4.708
Polar
3z2-r2-9.416
x2-y22.863
xy-2.684
xz1.089
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.770 0.176 0.026
y 0.176 4.097 -0.013
z 0.026 -0.013 2.189


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