All results from a given calculation for CH3NH2 (methyl amine)
using model chemistry: CCSD=FULL/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 CCSD=FULL/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -95.728729 |
| Energy at 298.15K | |
| HF Energy | -95.255864 |
| Nuclear repulsion energy | 42.164143 |
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 CCSD=FULL/daug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.050 |
0.703 |
0.000 |
| N2 |
0.050 |
-0.756 |
0.000 |
| H3 |
-0.943 |
1.159 |
0.000 |
| H4 |
0.587 |
1.060 |
0.876 |
| H5 |
0.587 |
1.060 |
-0.876 |
| H6 |
-0.442 |
-1.105 |
-0.808 |
| H7 |
-0.442 |
-1.105 |
0.808 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 | | 1.4591 | 1.0929 | 1.0874 | 1.0874 | 2.0411 | 2.0411 |
N2 | 1.4591 | | 2.1571 | 2.0861 | 2.0861 | 1.0087 | 1.0087 | H3 | 1.0929 | 2.1571 | | 1.7656 | 1.7656 | 2.4557 | 2.4557 | H4 | 1.0874 | 2.0861 | 1.7656 | | 1.7522 | 2.9295 | 2.3980 | H5 | 1.0874 | 2.0861 | 1.7656 | 1.7522 | | 2.3980 | 2.9295 | H6 | 2.0411 | 1.0087 | 2.4557 | 2.9295 | 2.3980 | | 1.6160 | H7 | 2.0411 | 1.0087 | 2.4557 | 2.3980 | 2.9295 | 1.6160 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H6 |
110.268 |
|
C1 |
N2 |
H7 |
110.268 |
| N2 |
C1 |
H3 |
114.643 |
|
N2 |
C1 |
H4 |
109.141 |
| N2 |
C1 |
H5 |
109.141 |
|
H3 |
C1 |
H4 |
108.158 |
| H3 |
C1 |
H5 |
108.158 |
|
H4 |
C1 |
H5 |
107.357 |
| H6 |
N2 |
H7 |
106.458 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability