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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-149.584923
Energy at 298.15K-149.590385
HF Energy-149.109556
Nuclear repulsion energy71.990598
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 MP2/6-311G*
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 3745 3559 23.01      
2 A 3616 3436 19.93      
3 A 3566 3389 2.41      
4 A 3107 2953 56.98      
5 A 1759 1671 214.30      
6 A 1683 1600 30.71      
7 A 1440 1368 26.49      
8 A 1372 1303 21.28      
9 A 1153 1095 75.66      
10 A 1120 1065 42.75      
11 A 1064 1011 2.91      
12 A 839 797 24.05      
13 A 674 640 377.69      
14 A 564 536 6.02      
15 A 442 420 94.92      

Unscaled Zero Point Vibrational Energy (zpe) 13072.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12422.4 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 MP2/6-311G*
ABC
2.18584 0.35980 0.31142

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.119 0.421 0.002
N2 -1.148 -0.172 0.016
N3 1.163 -0.330 -0.011
H4 0.154 1.486 -0.015
H5 -1.901 0.474 -0.055
H6 -1.086 -1.167 -0.024
H7 2.014 0.200 0.045

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.39961.28561.06582.02191.99401.9082
N21.39962.31662.10880.99460.99763.1845
N31.28562.31662.07733.16792.39981.0044
H41.06582.10882.07732.29122.92882.2622
H52.02190.99463.16792.29121.83253.9261
H61.99400.99762.39982.92881.83253.3891
H71.90823.18451.00442.26223.92613.3891

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 114.168 C1 N2 H6 111.463
C1 N3 H7 112.296 N2 C1 N3 119.189
N2 C1 H4 116.954 N3 C1 H4 123.847
H5 N2 H6 133.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability