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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2/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 MP2/STO-3G
 hartrees
Energy at 0K-147.327317
Energy at 298.15K-147.332583
HF Energy-147.146931
Nuclear repulsion energy69.286465
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/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 3840 3348 1.46      
2 A 3641 3175 3.36      
3 A 3579 3121 13.74      
4 A 3428 2989 2.92      
5 A 1864 1625 15.25      
6 A 1745 1522 41.93      
7 A 1499 1307 9.26      
8 A 1420 1238 0.69      
9 A 1241 1082 34.62      
10 A 1163 1014 3.44      
11 A 1121 977 3.54      
12 A 931 811 150.87      
13 A 773 674 104.37      
14 A 528 460 6.65      
15 A 369 321 71.95      

Unscaled Zero Point Vibrational Energy (zpe) 13570.8 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 11832.4 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/STO-3G
ABC
1.90623 0.33772 0.29256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.136 0.431 -0.005
N2 1.202 -0.143 -0.126
N3 -1.195 -0.370 0.024
H4 -0.140 1.541 -0.032
H5 1.820 0.315 0.595
H6 1.123 -1.152 0.166
H7 -2.036 0.296 0.008

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.46081.32861.11062.04862.02991.9049
N21.46082.41292.15561.05371.05363.2703
N31.32862.41292.18403.14412.45091.0723
H41.11062.15562.18402.39512.98142.2688
H52.04861.05373.14412.39511.67983.8999
H62.02991.05362.45092.98141.67983.4785
H71.90493.27031.07232.26883.89993.4785

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.030 C1 N2 H6 106.543
C1 N3 H7 104.509 N2 C1 N3 119.696
N2 C1 H4 113.216 N3 C1 H4 126.886
H5 N2 H6 105.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 N -0.364      
3 N -0.302      
4 H 0.066      
5 H 0.159      
6 H 0.174      
7 H 0.129      


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> 46.204
(<r2>)1/2 6.797