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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-149.323240
Energy at 298.15K-149.328326
HF Energy-149.007520
Nuclear repulsion energy71.198183
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 MP2=FULL/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' 3788 3599 40.06      
2 A' 3634 3453 44.51      
3 A' 3466 3293 4.04      
4 A' 3092 2938 62.33      
5 A' 1741 1654 236.31      
6 A' 1686 1601 15.99      
7 A' 1418 1347 48.37      
8 A' 1366 1298 34.15      
9 A' 1124 1067 150.26      
10 A' 1092 1038 1.67      
11 A' 547 519 23.45      
12 A" 1055 1002 0.63      
13 A" 823 782 67.74      
14 A" 555 528 193.11      
15 A" 203 193 286.00      

Unscaled Zero Point Vibrational Energy (zpe) 12794.2 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 12155.7 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 MP2=FULL/6-31G
ABC
2.18212 0.35111 0.30245

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
N2 -1.056 -0.463 0.000
N3 1.237 0.006 0.000
H4 -0.315 1.478 0.000
H5 -2.014 -0.157 0.000
H6 -0.852 -1.453 0.000
H7 1.915 0.777 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.38061.30601.09792.09672.06341.9465
N21.38062.33982.07821.00621.01043.2190
N31.30602.33982.13863.25462.54751.0270
H41.09792.07822.13862.35812.98002.3370
H52.09671.00623.25462.35811.74104.0381
H62.06341.01042.54752.98001.74103.5535
H71.94653.21901.02702.33704.03813.5535

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 122.130 C1 N2 H6 118.485
C1 N3 H7 112.547 N2 C1 N3 121.099
N2 C1 H4 113.468 N3 C1 H4 125.433
H5 N2 H6 119.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.353      
2 N -0.912      
3 N -0.665      
4 H 0.179      
5 H 0.369      
6 H 0.389      
7 H 0.286      


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