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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-149.304796
Energy at 298.15K-149.309981
Nuclear repulsion energy71.687476
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' 3849 3600 39.59      
2 A' 3707 3467 42.92      
3 A' 3552 3322 2.54      
4 A' 3128 2926 52.24      
5 A' 1797 1681 292.25      
6 A' 1733 1620 23.23      
7 A' 1476 1380 49.43      
8 A' 1390 1300 41.41      
9 A' 1146 1072 164.40      
10 A' 1124 1052 3.43      
11 A' 559 523 23.71      
12 A" 1098 1027 3.27      
13 A" 844 790 65.22      
14 A" 560 524 226.14      
15 A" 247 231 286.53      

Unscaled Zero Point Vibrational Energy (zpe) 13105.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 12256.0 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
2.23445 0.35476 0.30615

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
N2 -1.047 -0.473 0.000
N3 1.226 0.023 0.000
H4 -0.318 1.468 0.000
H5 -2.002 -0.172 0.000
H6 -0.841 -1.456 0.000
H7 1.903 0.786 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.37551.28881.09492.08742.05611.9378
N21.37552.32622.07241.00131.00483.2067
N31.28882.32622.11463.23382.54221.0195
H41.09492.07242.11462.35002.97022.3235
H52.08741.00133.23382.35001.73084.0204
H62.05611.00482.54222.97021.73083.5435
H71.93783.20671.01952.32354.02043.5435

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 122.074 C1 N2 H6 118.669
C1 N3 H7 113.662 N2 C1 N3 121.609
N2 C1 H4 113.564 N3 C1 H4 124.827
H5 N2 H6 119.257
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 0.353      
2 N -0.910      
3 N -0.661      
4 H 0.175      
5 H 0.368      
6 H 0.387      
7 H 0.288      


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> 0.000
(<r2>)1/2 0.000