All results from a given calculation for CH3NH2 (methyl amine)
using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVTZ
| | hartrees |
| Energy at 0K | -95.696763 |
| Energy at 298.15K | |
| HF Energy | -95.252954 |
| Nuclear repulsion energy | 41.968611 |
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 QCISD(TQ)/cc-pVTZ
Geometric Data calculated at QCISD(TQ)/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.052 |
0.706 |
0.000 |
| N2 |
0.052 |
-0.763 |
0.000 |
| H3 |
-0.941 |
1.171 |
0.000 |
| H4 |
0.592 |
1.063 |
0.878 |
| H5 |
0.592 |
1.063 |
-0.878 |
| H6 |
-0.463 |
-1.097 |
-0.806 |
| H7 |
-0.463 |
-1.097 |
0.806 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 | | 1.4686 | 1.0970 | 1.0908 | 1.0908 | 2.0407 | 2.0407 |
N2 | 1.4686 | | 2.1739 | 2.0964 | 2.0964 | 1.0135 | 1.0135 | H3 | 1.0970 | 2.1739 | | 1.7703 | 1.7703 | 2.4536 | 2.4536 | H4 | 1.0908 | 2.0964 | 1.7703 | | 1.7563 | 2.9349 | 2.4044 | H5 | 1.0908 | 2.0964 | 1.7703 | 1.7563 | | 2.4044 | 2.9349 | H6 | 2.0407 | 1.0135 | 2.4536 | 2.9349 | 2.4044 | | 1.6127 | H7 | 2.0407 | 1.0135 | 2.4536 | 2.4044 | 2.9349 | 1.6127 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H6 |
109.234 |
|
C1 |
N2 |
H7 |
109.234 |
| N2 |
C1 |
H3 |
115.078 |
|
N2 |
C1 |
H4 |
109.097 |
| N2 |
C1 |
H5 |
109.097 |
|
H3 |
C1 |
H4 |
108.029 |
| H3 |
C1 |
H5 |
108.029 |
|
H4 |
C1 |
H5 |
107.231 |
| H6 |
N2 |
H7 |
105.422 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability