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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-149.562879
Energy at 298.15K-149.568289
HF Energy-149.087587
Nuclear repulsion energy71.963251
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 MP2/6-31G**
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 3790 3549 29.09      
2 A 3651 3419 25.96      
3 A 3594 3366 1.20      
4 A 3154 2954 52.65      
5 A 1768 1656 206.45      
6 A 1661 1555 28.53      
7 A 1442 1350 19.89      
8 A 1368 1281 24.22      
9 A 1135 1063 100.82      
10 A 1121 1050 14.56      
11 A 1066 998 2.61      
12 A 832 780 24.54      
13 A 628 588 320.51      
14 A 558 522 9.42      
15 A 424 397 118.05      

Unscaled Zero Point Vibrational Energy (zpe) 13095.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 12264.0 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 MP2/6-31G**
ABC
2.17918 0.35990 0.31128

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.121 0.401 -0.002
N2 1.141 -0.148 -0.080
N3 -1.171 -0.337 0.019
H4 -0.113 1.493 -0.017
H5 1.888 0.378 0.342
H6 1.161 -1.137 0.121
H7 -1.997 0.257 -0.002

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.37821.28411.09212.03802.00631.8812
N21.37822.32202.06621.00631.00933.1644
N31.28412.32202.11463.15812.46841.0172
H41.09212.06622.11462.31832.92572.2529
H52.03801.00633.15812.31831.69423.9013
H62.00631.00932.46842.92571.69423.4544
H71.88123.16441.01722.25293.90133.4544

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 116.580 C1 N2 H6 113.441
C1 N3 H7 109.105 N2 C1 N3 121.384
N2 C1 H4 113.007 N3 C1 H4 125.526
H5 N2 H6 114.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 N -0.705      
3 N -0.628      
4 H 0.123      
5 H 0.292      
6 H 0.310      
7 H 0.253      


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> 44.609
(<r2>)1/2 6.679