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All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-149.607253
Energy at 298.15K-149.612670
HF Energy-149.096809
Nuclear repulsion energy72.103229
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 MP3=FULL/6-31+G**
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 3813 3552 34.89      
2 A 3686 3434 29.05      
3 A 3636 3388 5.21      
4 A 3186 2968 41.84      
5 A 1796 1673 296.40      
6 A 1689 1573 34.40      
7 A 1468 1367 15.91      
8 A 1373 1279 29.11      
9 A 1150 1071 84.58      
10 A 1126 1049 42.34      
11 A 1080 1006 2.77      
12 A 833 776 41.36      
13 A 612 570 331.08      
14 A 563 524 9.84      
15 A 427 398 104.05      

Unscaled Zero Point Vibrational Energy (zpe) 13218.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 12314.7 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 MP3=FULL/6-31+G**
ABC
2.21776 0.35961 0.31149

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.121 0.419 -0.002
N2 1.147 -0.171 -0.015
N3 -1.160 -0.330 0.011
H4 -0.161 1.481 0.014
H5 1.897 0.478 0.051
H6 1.094 -1.166 0.021
H7 -2.013 0.196 -0.045

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C11.39871.28001.06312.02031.99681.9054
N21.39872.31262.10720.99410.99703.1816
N31.28002.31262.06753.16242.40391.0035
H41.06312.10722.06752.29012.92902.2548
H52.02030.99413.16242.29011.82993.9219
H61.99680.99702.40392.92901.82993.3928
H71.90543.18161.00352.25483.92193.3928

picture of aminomethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 114.130 C1 N2 H6 111.818
C1 N3 H7 112.550 N2 C1 N3 119.319
N2 C1 H4 117.075 N3 C1 H4 123.596
H5 N2 H6 133.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability