All results from a given calculation for CH3NH2 (methyl amine)
using model chemistry: CCSD(T)/aug-cc-pVQZ
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(T)/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -95.731218 |
| Energy at 298.15K | |
| HF Energy | -95.261415 |
| Nuclear repulsion energy | 42.009067 |
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(T)/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.051 |
0.706 |
0.000 |
| N2 |
0.051 |
-0.760 |
0.000 |
| H3 |
-0.944 |
1.167 |
0.000 |
| H4 |
0.590 |
1.062 |
0.879 |
| H5 |
0.590 |
1.062 |
-0.879 |
| H6 |
-0.448 |
-1.106 |
-0.810 |
| H7 |
-0.448 |
-1.106 |
0.810 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 | | 1.4660 | 1.0960 | 1.0901 | 1.0901 | 2.0465 | 2.0465 |
N2 | 1.4660 | | 2.1678 | 2.0926 | 2.0926 | 1.0124 | 1.0124 | H3 | 1.0960 | 2.1678 | | 1.7704 | 1.7704 | 2.4624 | 2.4624 | H4 | 1.0901 | 2.0926 | 1.7704 | | 1.7571 | 2.9369 | 2.4040 | H5 | 1.0901 | 2.0926 | 1.7704 | 1.7571 | | 2.4040 | 2.9369 | H6 | 2.0465 | 1.0124 | 2.4624 | 2.9369 | 2.4040 | | 1.6198 | H7 | 2.0465 | 1.0124 | 2.4624 | 2.4040 | 2.9369 | 1.6198 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H6 |
109.982 |
|
C1 |
N2 |
H7 |
109.982 |
| N2 |
C1 |
H3 |
114.825 |
|
N2 |
C1 |
H4 |
109.022 |
| N2 |
C1 |
H5 |
109.022 |
|
H3 |
C1 |
H4 |
108.160 |
| H3 |
C1 |
H5 |
108.160 |
|
H4 |
C1 |
H5 |
107.403 |
| H6 |
N2 |
H7 |
106.254 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability