All results from a given calculation for CH3NH2 (methyl amine)
using model chemistry: CID/daug-cc-pVTZ
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/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -95.651489 |
| Energy at 298.15K | |
| HF Energy | -95.256064 |
| Nuclear repulsion energy | 42.255337 |
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/daug-cc-pVTZ
Geometric Data calculated at CID/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.049 |
0.703 |
0.000 |
| N2 |
0.049 |
-0.754 |
0.000 |
| H3 |
-0.942 |
1.158 |
0.000 |
| H4 |
0.584 |
1.060 |
0.874 |
| H5 |
0.584 |
1.060 |
-0.874 |
| H6 |
-0.433 |
-1.108 |
-0.807 |
| H7 |
-0.433 |
-1.108 |
0.807 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 | | 1.4564 | 1.0903 | 1.0847 | 1.0847 | 2.0405 | 2.0405 |
N2 | 1.4564 | | 2.1530 | 2.0826 | 2.0826 | 1.0049 | 1.0049 | H3 | 1.0903 | 2.1530 | | 1.7605 | 1.7605 | 2.4583 | 2.4583 | H4 | 1.0847 | 2.0826 | 1.7605 | | 1.7480 | 2.9255 | 2.3954 | H5 | 1.0847 | 2.0826 | 1.7605 | 1.7480 | | 2.3954 | 2.9255 | H6 | 2.0405 | 1.0049 | 2.4583 | 2.9255 | 2.3954 | | 1.6137 | H7 | 2.0405 | 1.0049 | 2.4583 | 2.3954 | 2.9255 | 1.6137 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H6 |
110.658 |
|
C1 |
N2 |
H7 |
110.658 |
| N2 |
C1 |
H3 |
114.664 |
|
N2 |
C1 |
H4 |
109.206 |
| N2 |
C1 |
H5 |
109.206 |
|
H3 |
C1 |
H4 |
108.076 |
| H3 |
C1 |
H5 |
108.076 |
|
H4 |
C1 |
H5 |
107.366 |
| H6 |
N2 |
H7 |
106.821 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability