All results from a given calculation for CH3NHCH3 (Dimethylamine)
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 |
CS |
1A' |
Energy calculated at CCSD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -134.914868 |
| Energy at 298.15K | |
| HF Energy | -134.294503 |
| Nuclear repulsion energy | 84.282646 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.027 |
0.586 |
0.000 |
| H2 |
-0.777 |
1.197 |
0.000 |
| C3 |
0.027 |
-0.223 |
1.207 |
| C4 |
0.027 |
-0.223 |
-1.207 |
| H5 |
-0.802 |
-0.945 |
1.256 |
| H6 |
-0.802 |
-0.945 |
-1.256 |
| H7 |
0.961 |
-0.786 |
1.263 |
| H8 |
0.961 |
-0.786 |
-1.263 |
| H9 |
-0.026 |
0.422 |
2.084 |
| H10 |
-0.026 |
0.422 |
-2.084 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.0101 | 1.4534 | 1.4534 | 2.1467 | 2.1467 | 2.0856 | 2.0856 | 2.0913 | 2.0913 |
H2 | 1.0101 | | 2.0301 | 2.0301 | 2.4832 | 2.4832 | 2.9239 | 2.9239 | 2.3471 | 2.3471 | C3 | 1.4534 | 2.0301 | | 2.4150 | 1.1003 | 2.6977 | 1.0918 | 2.7004 | 1.0901 | 3.3548 | C4 | 1.4534 | 2.0301 | 2.4150 | | 2.6977 | 1.1003 | 2.7004 | 1.0918 | 3.3548 | 1.0901 | H5 | 2.1467 | 2.4832 | 1.1003 | 2.6977 | | 2.5121 | 1.7697 | 3.0786 | 1.7773 | 3.6920 | H6 | 2.1467 | 2.4832 | 2.6977 | 1.1003 | 2.5121 | | 3.0786 | 1.7697 | 3.6920 | 1.7773 | H7 | 2.0856 | 2.9239 | 1.0918 | 2.7004 | 1.7697 | 3.0786 | | 2.5261 | 1.7630 | 3.6929 | H8 | 2.0856 | 2.9239 | 2.7004 | 1.0918 | 3.0786 | 1.7697 | 2.5261 | | 3.6929 | 1.7630 | H9 | 2.0913 | 2.3471 | 1.0901 | 3.3548 | 1.7773 | 3.6920 | 1.7630 | 3.6929 | | 4.1685 | H10 | 2.0913 | 2.3471 | 3.3548 | 1.0901 | 3.6920 | 1.7773 | 3.6929 | 1.7630 | 4.1685 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C3 |
H5 |
113.697 |
|
N1 |
C3 |
H7 |
109.231 |
| N1 |
C3 |
H9 |
109.790 |
|
N1 |
C4 |
H6 |
113.697 |
| N1 |
C4 |
H8 |
109.231 |
|
N1 |
C4 |
H10 |
109.790 |
| H2 |
N1 |
C3 |
109.674 |
|
H2 |
N1 |
C4 |
109.674 |
| C3 |
N1 |
C4 |
112.359 |
|
H5 |
C3 |
H7 |
107.668 |
| H5 |
C3 |
H9 |
108.473 |
|
H6 |
C4 |
H8 |
107.668 |
| H6 |
C4 |
H10 |
108.473 |
|
H7 |
C3 |
H9 |
107.803 |
| H8 |
C4 |
H10 |
107.803 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability