return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-133.502002
Energy at 298.15K-133.507558
HF Energy-133.060001
Nuclear repulsion energy72.013418
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3232 3034 30.89      
2 A' 3158 2964 25.86      
3 A' 3094 2904 40.77      
4 A' 3061 2873 37.99      
5 A' 1787 1678 17.51      
6 A' 1568 1471 18.39      
7 A' 1536 1442 0.46      
8 A' 1498 1406 1.70      
9 A' 1289 1209 12.10      
10 A' 1160 1088 0.86      
11 A' 1005 943 11.00      
12 A' 503 472 5.36      
13 A" 3183 2988 17.90      
14 A" 1539 1445 3.88      
15 A" 1173 1101 0.64      
16 A" 1075 1009 20.18      
17 A" 713 669 0.80      
18 A" 217 204 7.85      

Unscaled Zero Point Vibrational Energy (zpe) 15394.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 14449.6 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 MP3/6-31G*
ABC
1.74150 0.35666 0.31329

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.076 -0.419 0.000
N2 0.000 0.565 0.000
C3 1.187 0.111 0.000
H4 -0.720 -1.460 0.000
H5 -1.701 -0.253 0.882
H6 -1.701 -0.253 -0.882
H7 1.433 -0.959 0.000
H8 2.022 0.810 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45782.32361.10011.09401.09402.56563.3326
N21.45781.27072.14942.08372.08372.09172.0371
C32.32361.27072.47073.04153.04151.09801.0891
H41.10012.14942.47071.78781.78782.21023.5598
H51.09402.08373.04151.78781.76423.33103.9715
H61.09402.08373.04151.78781.76423.33103.9715
H72.56562.09171.09802.21023.33103.33101.8643
H83.33262.03711.08913.55983.97153.97151.8643

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 116.609 N2 C1 H4 113.606
N2 C1 H5 108.649 N2 C1 H6 108.649
N2 C3 H7 123.870 N2 C3 H8 119.175
H4 C1 H5 109.141 H4 C1 H6 109.141
H5 C1 H6 107.476 H7 C3 H8 116.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability