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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-149.727475
Energy at 298.15K-149.732821
HF Energy-149.147869
Nuclear repulsion energy72.207657
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/Def2TZVPP
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 3750 3568 43.45      
2 A 3611 3436 34.73      
3 A 3561 3388 8.52      
4 A 3113 2962 42.41      
5 A 1728 1644 248.93      
6 A 1624 1546 23.97      
7 A 1407 1339 19.38      
8 A 1341 1276 28.85      
9 A 1116 1062 122.73      
10 A 1098 1045 2.49      
11 A 1051 1000 0.28      
12 A 815 775 39.43      
13 A 578 550 158.27      
14 A 544 517 46.98      
15 A 406 386 157.11      

Unscaled Zero Point Vibrational Energy (zpe) 12871.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12247.3 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/Def2TZVPP
ABC
2.21802 0.36158 0.31268

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.119 0.419 0.002
N2 -1.145 -0.172 0.015
N3 1.159 -0.329 -0.011
H4 0.155 1.482 -0.014
H5 -1.894 0.479 -0.050
H6 -1.085 -1.167 -0.020
H7 2.010 0.201 0.044

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.39481.28141.06352.01391.99091.9040
N21.39482.30942.10350.99400.99733.1766
N31.28142.30942.07043.15802.39541.0039
H41.06352.10352.07042.28142.92442.2545
H52.01390.99403.15802.28141.83353.9143
H61.99090.99732.39542.92441.83353.3842
H71.90403.17661.00392.25453.91433.3842

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.871 C1 N2 H6 111.589
C1 N3 H7 112.279 N2 C1 N3 119.233
N2 C1 H4 117.025 N3 C1 H4 123.731
H5 N2 H6 134.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability