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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-133.502467
Energy at 298.15K-133.508054
HF Energy-133.088154
Nuclear repulsion energy72.420700
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 CID/6-311G*
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' 3244 3014 33.14      
2 A' 3175 2950 31.57      
3 A' 3107 2887 53.11      
4 A' 3079 2861 43.72      
5 A' 1822 1692 21.34      
6 A' 1578 1466 23.87      
7 A' 1546 1437 0.15      
8 A' 1514 1406 1.14      
9 A' 1303 1211 16.78      
10 A' 1173 1090 0.50      
11 A' 1025 952 13.34      
12 A' 509 473 5.93      
13 A" 3199 2972 22.46      
14 A" 1546 1437 5.81      
15 A" 1192 1108 1.00      
16 A" 1107 1029 21.54      
17 A" 723 672 0.97      
18 A" 215 200 7.73      

Unscaled Zero Point Vibrational Energy (zpe) 15528.5 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 14427.5 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 CID/6-311G*
ABC
1.77917 0.35919 0.31626

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.070 -0.421 0.000
N2 0.000 0.557 0.000
C3 1.181 0.120 0.000
H4 -0.715 -1.458 0.000
H5 -1.695 -0.259 0.877
H6 -1.695 -0.259 -0.877
H7 1.434 -0.944 0.000
H8 2.007 0.824 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.44982.31501.09541.08921.08922.55813.3196
N21.44981.25882.13782.07562.07562.07612.0247
C32.31501.25882.46683.03023.03021.09441.0855
H41.09542.13782.46681.77921.77922.20983.5522
H51.08922.07563.03021.77921.75493.32093.9556
H61.08922.07563.03021.77921.75493.32093.9556
H72.55812.07611.09442.20983.32093.32091.8592
H83.31962.02471.08553.55223.95563.95561.8592

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 117.273 N2 C1 H4 113.536
N2 C1 H5 108.832 N2 C1 H6 108.832
N2 C3 H7 123.678 N2 C3 H8 119.276
H4 C1 H5 109.063 H4 C1 H6 109.063
H5 C1 H6 107.332 H7 C3 H8 117.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability