All results from a given calculation for N(CH3)3 (Trimethylamine)
using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -174.144784 |
| Energy at 298.15K | |
| HF Energy | -173.335068 |
| Nuclear repulsion energy | 138.971978 |
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/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
0.391 |
| C2 |
1.376 |
0.000 |
-0.063 |
| C3 |
-0.688 |
-1.192 |
-0.064 |
| C4 |
-0.688 |
1.192 |
-0.064 |
| H5 |
1.457 |
0.000 |
-1.164 |
| H6 |
-0.729 |
-1.262 |
-1.164 |
| H7 |
-0.729 |
1.262 |
-1.164 |
| H8 |
1.889 |
0.885 |
0.316 |
| H9 |
1.890 |
-0.885 |
0.316 |
| H10 |
-0.178 |
-2.079 |
0.316 |
| H11 |
-1.711 |
-1.194 |
0.316 |
| H12 |
-1.711 |
1.193 |
0.316 |
| H13 |
-0.179 |
2.079 |
0.316 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 | | 1.4496 | 1.4497 | 1.4497 | 2.1315 | 2.1318 | 2.1318 | 2.0877 | 2.0877 | 2.0877 | 2.0877 | 2.0877 | 2.0877 |
C2 | 1.4496 | | 2.3841 | 2.3841 | 1.1037 | 2.6901 | 2.6901 | 1.0909 | 1.0909 | 2.6235 | 3.3319 | 3.3319 | 2.6235 | C3 | 1.4497 | 2.3841 | | 2.3840 | 2.6899 | 1.1038 | 2.6900 | 3.3320 | 2.6236 | 1.0909 | 1.0909 | 2.6233 | 3.3318 | C4 | 1.4497 | 2.3841 | 2.3840 | | 2.6899 | 2.6900 | 1.1038 | 2.6236 | 3.3320 | 3.3318 | 2.6233 | 1.0909 | 1.0909 | H5 | 2.1315 | 1.1037 | 2.6899 | 2.6899 | | 2.5241 | 2.5241 | 1.7779 | 1.7779 | 3.0312 | 3.6951 | 3.6951 | 3.0312 | H6 | 2.1318 | 2.6901 | 1.1038 | 2.6900 | 2.5241 | | 2.5242 | 3.6953 | 3.0313 | 1.7780 | 1.7779 | 3.0310 | 3.6953 | H7 | 2.1318 | 2.6901 | 2.6900 | 1.1038 | 2.5241 | 2.5242 | | 3.0313 | 3.6953 | 3.6953 | 3.0310 | 1.7779 | 1.7780 | H8 | 2.0877 | 1.0909 | 3.3320 | 2.6236 | 1.7779 | 3.6953 | 3.0313 | | 1.7695 | 3.6137 | 4.1574 | 3.6138 | 2.3879 | H9 | 2.0877 | 1.0909 | 2.6236 | 3.3320 | 1.7779 | 3.0313 | 3.6953 | 1.7695 | | 2.3879 | 3.6138 | 4.1574 | 3.6137 | H10 | 2.0877 | 2.6235 | 1.0909 | 3.3318 | 3.0312 | 1.7780 | 3.6953 | 3.6137 | 2.3879 | | 1.7697 | 3.6134 | 4.1573 | H11 | 2.0877 | 3.3319 | 1.0909 | 2.6233 | 3.6951 | 1.7779 | 3.0310 | 4.1574 | 3.6138 | 1.7697 | | 2.3873 | 3.6134 | H12 | 2.0877 | 3.3319 | 2.6233 | 1.0909 | 3.6951 | 3.0310 | 1.7779 | 3.6138 | 4.1574 | 3.6134 | 2.3873 | | 1.7697 | H13 | 2.0877 | 2.6235 | 3.3318 | 1.0909 | 3.0312 | 3.6953 | 1.7780 | 2.3879 | 3.6137 | 4.1573 | 3.6134 | 1.7697 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C2 |
H5 |
112.487 |
|
N1 |
C2 |
H8 |
109.717 |
| N1 |
C2 |
H9 |
109.717 |
|
N1 |
C3 |
H6 |
112.495 |
| N1 |
C3 |
H10 |
109.703 |
|
N1 |
C3 |
H11 |
109.706 |
| N1 |
C4 |
H7 |
112.495 |
|
N1 |
C4 |
H12 |
109.706 |
| N1 |
C4 |
H13 |
109.703 |
|
C2 |
N1 |
C3 |
110.629 |
| C2 |
N1 |
C4 |
110.629 |
|
C3 |
N1 |
C4 |
110.616 |
| H5 |
C2 |
H8 |
108.211 |
|
H5 |
C2 |
H9 |
108.211 |
| H6 |
C3 |
H10 |
108.216 |
|
H6 |
C3 |
H11 |
108.212 |
| H7 |
C4 |
H12 |
108.212 |
|
H7 |
C4 |
H13 |
108.216 |
| H8 |
C2 |
H9 |
108.396 |
|
H10 |
C3 |
H11 |
108.408 |
| H12 |
C4 |
H13 |
108.408 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability