All results from a given calculation for N(CH3)3 (Trimethylamine)
using model chemistry: CCSD/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/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -174.143603 |
| Energy at 298.15K | |
| HF Energy | -173.335108 |
| Nuclear repulsion energy | 138.994173 |
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/aug-cc-pVTZ
Geometric Data calculated at CCSD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
-0.000 |
0.391 |
| C2 |
0.001 |
1.376 |
-0.064 |
| C3 |
1.191 |
-0.689 |
-0.064 |
| C4 |
-1.192 |
-0.687 |
-0.064 |
| H5 |
0.001 |
1.458 |
-1.164 |
| H6 |
1.262 |
-0.730 |
-1.164 |
| H7 |
-1.263 |
-0.728 |
-1.164 |
| H8 |
-0.883 |
1.890 |
0.316 |
| H9 |
0.886 |
1.888 |
0.316 |
| H10 |
2.078 |
-0.180 |
0.316 |
| H11 |
1.192 |
-1.712 |
0.316 |
| H12 |
-1.195 |
-1.710 |
0.316 |
| H13 |
-2.078 |
-0.177 |
0.316 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 | | 1.4494 | 1.4494 | 1.4494 | 2.1314 | 2.1314 | 2.1314 | 2.0872 | 2.0872 | 2.0872 | 2.0872 | 2.0872 | 2.0872 |
C2 | 1.4494 | | 2.3837 | 2.3837 | 1.1035 | 2.6899 | 2.6899 | 1.0907 | 1.0907 | 2.6230 | 3.3313 | 3.3313 | 2.6230 | C3 | 1.4494 | 2.3837 | | 2.3837 | 2.6899 | 1.1035 | 2.6899 | 3.3313 | 2.6230 | 1.0907 | 1.0907 | 2.6230 | 3.3313 | C4 | 1.4494 | 2.3837 | 2.3837 | | 2.6899 | 2.6899 | 1.1035 | 2.6230 | 3.3313 | 3.3313 | 2.6230 | 1.0907 | 1.0907 | H5 | 2.1314 | 1.1035 | 2.6899 | 2.6899 | | 2.5246 | 2.5246 | 1.7776 | 1.7776 | 3.0309 | 3.6950 | 3.6950 | 3.0309 | H6 | 2.1314 | 2.6899 | 1.1035 | 2.6899 | 2.5246 | | 2.5246 | 3.6950 | 3.0309 | 1.7775 | 1.7775 | 3.0309 | 3.6950 | H7 | 2.1314 | 2.6899 | 2.6899 | 1.1035 | 2.5246 | 2.5246 | | 3.0309 | 3.6950 | 3.6950 | 3.0309 | 1.7775 | 1.7775 | H8 | 2.0872 | 1.0907 | 3.3313 | 2.6230 | 1.7776 | 3.6950 | 3.0309 | | 1.7693 | 3.6128 | 4.1564 | 3.6128 | 2.3872 | H9 | 2.0872 | 1.0907 | 2.6230 | 3.3313 | 1.7776 | 3.0309 | 3.6950 | 1.7693 | | 2.3872 | 3.6128 | 4.1564 | 3.6128 | H10 | 2.0872 | 2.6230 | 1.0907 | 3.3313 | 3.0309 | 1.7775 | 3.6950 | 3.6128 | 2.3872 | | 1.7693 | 3.6128 | 4.1565 | H11 | 2.0872 | 3.3313 | 1.0907 | 2.6230 | 3.6950 | 1.7775 | 3.0309 | 4.1564 | 3.6128 | 1.7693 | | 2.3871 | 3.6128 | H12 | 2.0872 | 3.3313 | 2.6230 | 1.0907 | 3.6950 | 3.0309 | 1.7775 | 3.6128 | 4.1564 | 3.6128 | 2.3871 | | 1.7693 | H13 | 2.0872 | 2.6230 | 3.3313 | 1.0907 | 3.0309 | 3.6950 | 1.7775 | 2.3872 | 3.6128 | 4.1565 | 3.6128 | 1.7693 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C2 |
H5 |
112.508 |
|
N1 |
C2 |
H8 |
109.702 |
| N1 |
C2 |
H9 |
109.702 |
|
N1 |
C3 |
H6 |
112.509 |
| N1 |
C3 |
H10 |
109.705 |
|
N1 |
C3 |
H11 |
109.702 |
| N1 |
C4 |
H7 |
112.509 |
|
N1 |
C4 |
H12 |
109.702 |
| N1 |
C4 |
H13 |
109.705 |
|
C2 |
N1 |
C3 |
110.634 |
| C2 |
N1 |
C4 |
110.634 |
|
C3 |
N1 |
C4 |
110.634 |
| H5 |
C2 |
H8 |
108.214 |
|
H5 |
C2 |
H9 |
108.214 |
| H6 |
C3 |
H10 |
108.213 |
|
H6 |
C3 |
H11 |
108.213 |
| H7 |
C4 |
H12 |
108.213 |
|
H7 |
C4 |
H13 |
108.213 |
| H8 |
C2 |
H9 |
108.401 |
|
H10 |
C3 |
H11 |
108.398 |
| H12 |
C4 |
H13 |
108.398 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability