All results from a given calculation for N(CH3)3 (Trimethylamine)
using model chemistry: CCSD=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at CCSD=FULL/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -174.219889 |
| Energy at 298.15K | |
| HF Energy | -173.335502 |
| Nuclear repulsion energy | 139.480209 |
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/aug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
0.389 |
| C2 |
-1.371 |
0.000 |
-0.064 |
| C3 |
0.685 |
1.187 |
-0.064 |
| C4 |
0.685 |
-1.187 |
-0.064 |
| H5 |
-1.453 |
0.000 |
-1.161 |
| H6 |
0.727 |
1.258 |
-1.161 |
| H7 |
0.726 |
-1.258 |
-1.161 |
| H8 |
-1.880 |
-0.882 |
0.318 |
| H9 |
-1.880 |
0.883 |
0.318 |
| H10 |
0.176 |
2.070 |
0.318 |
| H11 |
1.705 |
1.187 |
0.318 |
| H12 |
1.704 |
-1.187 |
0.318 |
| H13 |
0.175 |
-2.070 |
0.318 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 | | 1.4432 | 1.4431 | 1.4431 | 2.1241 | 2.1240 | 2.1240 | 2.0782 | 2.0782 | 2.0782 | 2.0782 | 2.0782 | 2.0782 |
C2 | 1.4432 | | 2.3738 | 2.3738 | 1.1006 | 2.6803 | 2.6803 | 1.0881 | 1.0881 | 2.6115 | 3.3180 | 3.3180 | 2.6115 | C3 | 1.4431 | 2.3738 | | 2.3737 | 2.6803 | 1.1006 | 2.6803 | 3.3180 | 2.6114 | 1.0881 | 1.0881 | 2.6114 | 3.3180 | C4 | 1.4431 | 2.3738 | 2.3737 | | 2.6803 | 2.6803 | 1.1006 | 2.6114 | 3.3180 | 3.3180 | 2.6114 | 1.0881 | 1.0881 | H5 | 2.1241 | 1.1006 | 2.6803 | 2.6803 | | 2.5161 | 2.5161 | 1.7745 | 1.7745 | 3.0204 | 3.6829 | 3.6829 | 3.0204 | H6 | 2.1240 | 2.6803 | 1.1006 | 2.6803 | 2.5161 | | 2.5161 | 3.6828 | 3.0203 | 1.7744 | 1.7744 | 3.0202 | 3.6828 | H7 | 2.1240 | 2.6803 | 2.6803 | 1.1006 | 2.5161 | 2.5161 | | 3.0203 | 3.6828 | 3.6828 | 3.0202 | 1.7744 | 1.7744 | H8 | 2.0782 | 1.0881 | 3.3180 | 2.6114 | 1.7745 | 3.6828 | 3.0203 | | 1.7651 | 3.5975 | 4.1391 | 3.5975 | 2.3741 | H9 | 2.0782 | 1.0881 | 2.6114 | 3.3180 | 1.7745 | 3.0203 | 3.6828 | 1.7651 | | 2.3741 | 3.5975 | 4.1391 | 3.5975 | H10 | 2.0782 | 2.6115 | 1.0881 | 3.3180 | 3.0204 | 1.7744 | 3.6828 | 3.5975 | 2.3741 | | 1.7650 | 3.5975 | 4.1391 | H11 | 2.0782 | 3.3180 | 1.0881 | 2.6114 | 3.6829 | 1.7744 | 3.0202 | 4.1391 | 3.5975 | 1.7650 | | 2.3740 | 3.5975 | H12 | 2.0782 | 3.3180 | 2.6114 | 1.0881 | 3.6829 | 3.0202 | 1.7744 | 3.5975 | 4.1391 | 3.5975 | 2.3740 | | 1.7650 | H13 | 2.0782 | 2.6115 | 3.3180 | 1.0881 | 3.0204 | 3.6828 | 1.7744 | 2.3741 | 3.5975 | 4.1391 | 3.5975 | 1.7650 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C2 |
H5 |
112.539 |
|
N1 |
C2 |
H8 |
109.574 |
| N1 |
C2 |
H9 |
109.574 |
|
N1 |
C3 |
H6 |
112.537 |
| N1 |
C3 |
H10 |
109.579 |
|
N1 |
C3 |
H11 |
109.576 |
| N1 |
C4 |
H7 |
112.537 |
|
N1 |
C4 |
H12 |
109.576 |
| N1 |
C4 |
H13 |
109.579 |
|
C2 |
N1 |
C3 |
110.659 |
| C2 |
N1 |
C4 |
110.659 |
|
C3 |
N1 |
C4 |
110.659 |
| H5 |
C2 |
H8 |
108.332 |
|
H5 |
C2 |
H9 |
108.332 |
| H6 |
C3 |
H10 |
108.329 |
|
H6 |
C3 |
H11 |
108.330 |
| H7 |
C4 |
H12 |
108.330 |
|
H7 |
C4 |
H13 |
108.329 |
| H8 |
C2 |
H9 |
108.394 |
|
H10 |
C3 |
H11 |
108.391 |
| H12 |
C4 |
H13 |
108.391 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability