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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: CCD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCD/STO-3G
 hartrees
Energy at 0K-147.368861
Energy at 298.15K-147.374058
HF Energy-147.143874
Nuclear repulsion energy68.817126
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 CCD/STO-3G
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 3674 3674 9.89      
2 A 3491 3491 9.99      
3 A 3445 3445 23.78      
4 A 3350 3350 1.08      
5 A 1845 1845 9.64      
6 A 1747 1747 17.44      
7 A 1511 1511 7.33      
8 A 1422 1422 2.72      
9 A 1244 1244 28.79      
10 A 1176 1176 12.27      
11 A 1105 1105 3.58      
12 A 968 968 105.70      
13 A 741 741 62.09      
14 A 511 511 8.31      
15 A 319 319 63.15      

Unscaled Zero Point Vibrational Energy (zpe) 13274.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13274.8 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 CCD/STO-3G
ABC
1.86942 0.33308 0.28924

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.143 0.435 -0.007
N2 1.220 -0.135 -0.132
N3 -1.195 -0.375 0.025
H4 -0.167 1.550 -0.038
H5 1.788 0.288 0.665
H6 1.115 -1.157 0.151
H7 -2.059 0.277 0.014

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.48281.32781.11582.04972.03511.9226
N21.48282.43182.18531.06631.06523.3079
N31.32782.43182.18263.12152.44191.0821
H41.11582.18532.18262.43113.00142.2806
H52.04971.06633.12152.43111.67463.9013
H62.03511.06522.44193.00141.67463.4853
H71.92263.30791.08212.28063.90133.4853

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 105.886 C1 N2 H6 104.824
C1 N3 H7 105.384 N2 C1 N3 119.716
N2 C1 H4 113.734 N3 C1 H4 126.336
H5 N2 H6 103.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCD/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.131      
2 N -0.350      
3 N -0.296      
4 H 0.066      
5 H 0.152      
6 H 0.167      
7 H 0.130      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 46.665
(<r2>)1/2 6.831