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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-149.496087
Energy at 298.15K-149.501545
HF Energy-149.075326
Nuclear repulsion energy72.267165
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 CID/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 3789 3500 27.02      
2 A 3673 3393 25.38      
3 A 3620 3344 0.92      
4 A 3186 2943 49.83      
5 A 1847 1706 246.95      
6 A 1719 1588 42.09      
7 A 1505 1390 27.77      
8 A 1403 1295 25.32      
9 A 1179 1089 66.05      
10 A 1150 1062 51.08      
11 A 1113 1028 9.93      
12 A 863 797 23.07      
13 A 657 606 380.08      
14 A 576 532 7.43      
15 A 425 392 113.66      

Unscaled Zero Point Vibrational Energy (zpe) 13351.6 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 12332.8 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 CID/6-31G*
ABC
2.21568 0.36195 0.31368

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.126 0.395 -0.004
N2 1.140 -0.144 -0.082
N3 -1.164 -0.335 0.019
H4 -0.128 1.486 -0.018
H5 1.877 0.383 0.354
H6 1.170 -1.131 0.122
H7 -1.998 0.243 0.004

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.37731.26891.09182.03462.00581.8783
N21.37732.31372.06631.00591.00863.1623
N31.26892.31372.09493.14262.46871.0144
H41.09182.06632.09492.31882.92532.2451
H52.03461.00593.14262.31881.68743.8932
H62.00581.00862.46872.92531.68743.4553
H71.87833.16231.01442.24513.89323.4553

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 116.369 C1 N2 H6 113.531
C1 N3 H7 110.196 N2 C1 N3 121.878
N2 C1 H4 113.119 N3 C1 H4 124.931
H5 N2 H6 113.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CID/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.298      
2 N -0.851      
3 N -0.683      
4 H 0.166      
5 H 0.364      
6 H 0.381      
7 H 0.324      


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> 44.399
(<r2>)1/2 6.663