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All results from a given calculation for CH2NCH3 (N-methylmethanimine)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-133.524879
Energy at 298.15K-133.530400
HF Energy-133.058537
Nuclear repulsion energy71.662487
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 MP4/6-31G*
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' 3186 3042        
2 A' 3114 2973        
3 A' 3034 2897        
4 A' 3010 2874        
5 A' 1706 1629        
6 A' 1547 1477        
7 A' 1509 1441        
8 A' 1476 1409        
9 A' 1262 1205        
10 A' 1141 1090        
11 A' 979 935        
12 A' 494 472        
13 A" 3143 3001        
14 A" 1523 1454        
15 A" 1156 1103        
16 A" 1044 996        
17 A" 700 669        
18 A" 215 205        

Unscaled Zero Point Vibrational Energy (zpe) 15118.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 14435.5 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 MP4/6-31G*
ABC
1.71256 0.35430 0.31066

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.081 -0.414 0.000
N2 0.000 0.572 0.000
C3 1.193 0.102 0.000
H4 -0.726 -1.459 0.000
H5 -1.707 -0.246 0.885
H6 -1.707 -0.246 -0.885
H7 1.432 -0.974 0.000
H8 2.036 0.797 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.46292.33201.10421.09721.09722.57473.3442
N21.46291.28212.15682.08962.08962.10722.0486
C32.33201.28212.47403.05223.05221.10271.0926
H41.10422.15682.47401.79411.79412.21153.5665
H51.09722.08963.05221.79411.77083.34173.9854
H61.09722.08963.05221.79411.77083.34173.9854
H72.57472.10721.10272.21153.34173.34171.8717
H83.34422.04861.09263.56653.98543.98541.8717

picture of N-methylmethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 116.171 N2 C1 H4 113.582
N2 C1 H5 108.574 N2 C1 H6 108.574
N2 C3 H7 123.982 N2 C3 H8 119.025
H4 C1 H5 109.172 H4 C1 H6 109.172
H5 C1 H6 107.597 H7 C3 H8 116.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability