All results from a given calculation for CH3NH2 (methyl amine)
using model chemistry: CCSD/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/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -95.691195 |
| Energy at 298.15K | |
| HF Energy | -95.255605 |
| Nuclear repulsion energy | 42.027161 |
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/daug-cc-pVTZ
Geometric Data calculated at CCSD/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.051 |
0.706 |
0.000 |
| N2 |
0.051 |
-0.759 |
0.000 |
| H3 |
-0.944 |
1.164 |
0.000 |
| H4 |
0.588 |
1.063 |
0.879 |
| H5 |
0.588 |
1.063 |
-0.879 |
| H6 |
-0.446 |
-1.107 |
-0.809 |
| H7 |
-0.446 |
-1.107 |
0.809 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 | | 1.4650 | 1.0956 | 1.0900 | 1.0900 | 2.0471 | 2.0471 |
N2 | 1.4650 | | 2.1654 | 2.0928 | 2.0928 | 1.0116 | 1.0116 | H3 | 1.0956 | 2.1654 | | 1.7697 | 1.7697 | 2.4624 | 2.4624 | H4 | 1.0900 | 2.0928 | 1.7697 | | 1.7571 | 2.9375 | 2.4053 | H5 | 1.0900 | 2.0928 | 1.7697 | 1.7571 | | 2.4053 | 2.9375 | H6 | 2.0471 | 1.0116 | 2.4624 | 2.9375 | 2.4053 | | 1.6185 | H7 | 2.0471 | 1.0116 | 2.4624 | 2.4053 | 2.9375 | 1.6185 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H6 |
110.153 |
|
C1 |
N2 |
H7 |
110.153 |
| N2 |
C1 |
H3 |
114.717 |
|
N2 |
C1 |
H4 |
109.106 |
| N2 |
C1 |
H5 |
109.106 |
|
H3 |
C1 |
H4 |
108.129 |
| H3 |
C1 |
H5 |
108.129 |
|
H4 |
C1 |
H5 |
107.411 |
| H6 |
N2 |
H7 |
106.257 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability