All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -338.719919 |
| Energy at 298.15K | |
| HF Energy | -337.706633 |
| Nuclear repulsion energy | 261.507630 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-1.347 |
-1.091 |
0.029 |
| O2 |
-1.348 |
1.091 |
0.029 |
| H3 |
1.161 |
-1.550 |
1.099 |
| H4 |
2.275 |
-1.128 |
-0.221 |
| H5 |
0.799 |
-2.044 |
-0.562 |
| C6 |
1.232 |
-1.262 |
0.049 |
| H7 |
1.160 |
1.550 |
1.099 |
| H8 |
0.798 |
2.044 |
-0.562 |
| H9 |
2.274 |
1.128 |
-0.221 |
| C10 |
1.232 |
1.262 |
0.049 |
| N11 |
-0.797 |
-0.000 |
-0.022 |
| N12 |
0.556 |
0.000 |
-0.220 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
C10 |
N11 |
N12 |
| O1 | | 2.1822 | 2.7650 | 3.6307 | 2.4220 | 2.5852 | 3.7957 | 3.8451 | 4.2548 | 3.4915 | 1.2231 | 2.2079 |
O2 | 2.1822 | | 3.7958 | 4.2548 | 3.8454 | 3.4916 | 2.7647 | 2.4214 | 3.6303 | 2.5848 | 1.2231 | 2.2078 | H3 | 2.7650 | 3.7958 | | 1.7780 | 1.7711 | 1.0911 | 3.0994 | 3.9759 | 3.1865 | 3.0024 | 2.7371 | 2.1231 | H4 | 3.6307 | 4.2548 | 1.7780 | | 1.7701 | 1.0851 | 3.1864 | 3.5152 | 2.2559 | 2.6215 | 3.2781 | 2.0557 | H5 | 2.4220 | 3.8454 | 1.7711 | 1.7701 | | 1.0831 | 3.9759 | 4.0882 | 3.5151 | 3.3901 | 2.6492 | 2.0868 | C6 | 2.5852 | 3.4916 | 1.0911 | 1.0851 | 1.0831 | | 3.0023 | 3.3901 | 2.6215 | 2.5243 | 2.3907 | 1.4569 | H7 | 3.7957 | 2.7647 | 3.0994 | 3.1864 | 3.9759 | 3.0023 | | 1.7711 | 1.7780 | 1.0911 | 2.7370 | 2.1231 | H8 | 3.8451 | 2.4214 | 3.9759 | 3.5152 | 4.0882 | 3.3901 | 1.7711 | | 1.7701 | 1.0831 | 2.6488 | 2.0868 | H9 | 4.2548 | 3.6303 | 3.1865 | 2.2559 | 3.5151 | 2.6215 | 1.7780 | 1.7701 | | 1.0851 | 3.2779 | 2.0556 | C10 | 3.4915 | 2.5848 | 3.0024 | 2.6215 | 3.3901 | 2.5243 | 1.0911 | 1.0831 | 1.0851 | | 2.3905 | 1.4569 | N11 | 1.2231 | 1.2231 | 2.7371 | 3.2781 | 2.6492 | 2.3907 | 2.7370 | 2.6488 | 3.2779 | 2.3905 | | 1.3672 | N12 | 2.2079 | 2.2078 | 2.1231 | 2.0557 | 2.0868 | 1.4569 | 2.1231 | 2.0868 | 2.0556 | 1.4569 | 1.3672 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
N11 |
O2 |
126.268 |
|
O1 |
N11 |
N12 |
116.830 |
| O2 |
N11 |
N12 |
116.824 |
|
H3 |
C6 |
H4 |
109.568 |
| H3 |
C6 |
H5 |
109.089 |
|
H3 |
C6 |
N12 |
112.068 |
| H4 |
C6 |
H5 |
109.442 |
|
H4 |
C6 |
N12 |
107.024 |
| H5 |
C6 |
N12 |
109.607 |
|
C6 |
N12 |
C10 |
120.064 |
| C6 |
N12 |
N11 |
115.632 |
|
H7 |
C10 |
H8 |
109.090 |
| H7 |
C10 |
H9 |
109.570 |
|
H7 |
C10 |
N12 |
112.069 |
| H8 |
C10 |
H9 |
109.443 |
|
H8 |
C10 |
N12 |
109.605 |
| H9 |
C10 |
N12 |
107.022 |
|
C10 |
N12 |
N11 |
115.620 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability