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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-150.018542
Energy at 298.15K-150.023893
HF Energy-150.018542
Nuclear repulsion energy71.994853
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 TPSSh/6-31G(2df,p)
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 3681 3552 21.92      
2 A 3554 3430 15.82      
3 A 3492 3369 0.23      
4 A 3038 2932 63.66      
5 A 1735 1674 237.15      
6 A 1625 1569 24.16      
7 A 1407 1358 26.95      
8 A 1338 1291 23.82      
9 A 1107 1068 114.78      
10 A 1092 1054 2.48      
11 A 1045 1009 1.35      
12 A 807 779 29.60      
13 A 593 572 190.53      
14 A 537 518 26.43      
15 A 416 401 130.53      

Unscaled Zero Point Vibrational Energy (zpe) 12732.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12287.2 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 TPSSh/6-31G(2df,p)
ABC
2.20575 0.35945 0.31107

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.121 0.420 0.002
N2 -1.148 -0.172 0.015
N3 1.161 -0.329 -0.011
H4 0.152 1.485 -0.014
H5 -1.899 0.479 -0.050
H6 -1.088 -1.168 -0.020
H7 2.016 0.199 0.046

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.40011.28191.06592.02121.99591.9085
N21.40012.31462.10660.99570.99863.1858
N31.28192.31462.07593.16512.40061.0064
H41.06592.10662.07592.28502.92892.2653
H52.02120.99573.16512.28501.83603.9260
H61.99590.99862.40062.92891.83603.3924
H71.90853.18581.00642.26533.92603.3924

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.986 C1 N2 H6 111.529
C1 N3 H7 112.472 N2 C1 N3 119.246
N2 C1 H4 116.701 N3 C1 H4 124.042
H5 N2 H6 134.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability