All results from a given calculation for CH2NCH3 (N-methylmethanimine)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -133.544605 |
Energy at 298.15K | |
HF Energy | -133.068401 |
Nuclear repulsion energy | 72.165053 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.068 |
-0.410 |
0.000 |
N2 |
0.000 |
0.560 |
0.000 |
C3 |
1.181 |
0.108 |
0.000 |
H4 |
-0.735 |
-1.455 |
0.000 |
H5 |
-1.693 |
-0.247 |
0.875 |
H6 |
-1.693 |
-0.247 |
-0.875 |
H7 |
1.428 |
-0.957 |
0.000 |
H8 |
2.014 |
0.801 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.4430 | 2.3086 | 1.0965 | 1.0875 | 1.0875 | 2.5555 | 3.3116 |
N2 | 1.4430 | | 1.2648 | 2.1444 | 2.0693 | 2.0693 | 2.0830 | 2.0283 | C3 | 2.3086 | 1.2648 | | 2.4727 | 3.0254 | 3.0254 | 1.0928 | 1.0831 | H4 | 1.0965 | 2.1444 | 2.4727 | | 1.7730 | 1.7730 | 2.2197 | 3.5558 | H5 | 1.0875 | 2.0693 | 3.0254 | 1.7730 | | 1.7501 | 3.3183 | 3.9501 | H6 | 1.0875 | 2.0693 | 3.0254 | 1.7730 | 1.7501 | | 3.3183 | 3.9501 | H7 | 2.5555 | 2.0830 | 1.0928 | 2.2197 | 3.3183 | 3.3183 | | 1.8525 | H8 | 3.3116 | 2.0283 | 1.0831 | 3.5558 | 3.9501 | 3.9501 | 1.8525 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
116.835 |
|
N2 |
C1 |
H4 |
114.536 |
N2 |
C1 |
H5 |
108.908 |
|
N2 |
C1 |
H6 |
108.908 |
N2 |
C3 |
H7 |
123.976 |
|
N2 |
C3 |
H8 |
119.306 |
H4 |
C1 |
H5 |
108.544 |
|
H4 |
C1 |
H6 |
108.544 |
H5 |
C1 |
H6 |
107.153 |
|
H7 |
C3 |
H8 |
116.718 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability