All results from a given calculation for C4H10O2 (1,1-Dimethoxyethane)
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 |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -307.987616 |
| Energy at 298.15K | |
| HF Energy | -306.998270 |
| Nuclear repulsion energy | 266.914401 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-0.483 |
-0.475 |
1.111 |
| O2 |
-0.483 |
-0.475 |
-1.111 |
| C3 |
-0.483 |
0.334 |
2.263 |
| C4 |
-0.483 |
0.334 |
-2.263 |
| C5 |
0.131 |
0.116 |
0.000 |
| C6 |
1.631 |
-0.147 |
0.000 |
| H7 |
0.525 |
0.539 |
2.634 |
| H8 |
0.525 |
0.539 |
-2.634 |
| H9 |
-1.027 |
-0.213 |
3.028 |
| H10 |
-1.027 |
-0.213 |
-3.028 |
| H11 |
-0.987 |
1.290 |
2.087 |
| H12 |
-0.987 |
1.290 |
-2.087 |
| H13 |
-0.061 |
1.203 |
0.000 |
| H14 |
1.788 |
-1.223 |
0.000 |
| H15 |
2.103 |
0.283 |
-0.882 |
| H16 |
2.103 |
0.283 |
0.882 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 | | 2.2219 | 1.4080 | 3.4698 | 1.4004 | 2.4108 | 2.0897 | 4.0091 | 2.0094 | 4.1823 | 2.0790 | 3.6872 | 2.0560 | 2.6369 | 3.3519 | 2.7044 |
O2 | 2.2219 | | 3.4698 | 1.4080 | 1.4004 | 2.4108 | 4.0091 | 2.0897 | 4.1823 | 2.0094 | 3.6872 | 2.0790 | 2.0560 | 2.6369 | 2.7044 | 3.3519 | C3 | 1.4080 | 3.4698 | | 4.5262 | 2.3552 | 3.1343 | 1.0942 | 5.0044 | 1.0860 | 5.3466 | 1.0948 | 4.4821 | 2.4605 | 3.5646 | 4.0723 | 2.9318 | C4 | 3.4698 | 1.4080 | 4.5262 | | 2.3552 | 3.1343 | 5.0044 | 1.0942 | 5.3466 | 1.0860 | 4.4821 | 1.0948 | 2.4605 | 3.5646 | 2.9318 | 4.0723 | C5 | 1.4004 | 1.4004 | 2.3552 | 2.3552 | | 1.5228 | 2.6970 | 2.6970 | 3.2582 | 3.2582 | 2.6426 | 2.6426 | 1.1036 | 2.1305 | 2.1664 | 2.1664 | C6 | 2.4108 | 2.4108 | 3.1343 | 3.1343 | 1.5228 | | 2.9383 | 2.9383 | 4.0293 | 4.0293 | 3.6433 | 3.6433 | 2.1649 | 1.0873 | 1.0892 | 1.0892 | H7 | 2.0897 | 4.0091 | 1.0942 | 5.0044 | 2.6970 | 2.9383 | | 5.2686 | 1.7693 | 5.9188 | 1.7748 | 5.0139 | 2.7792 | 3.4118 | 3.8627 | 2.3711 | H8 | 4.0091 | 2.0897 | 5.0044 | 1.0942 | 2.6970 | 2.9383 | 5.2686 | | 5.9188 | 1.7693 | 5.0139 | 1.7748 | 2.7792 | 3.4118 | 2.3711 | 3.8627 | H9 | 2.0094 | 4.1823 | 1.0860 | 5.3466 | 3.2582 | 4.0293 | 1.7693 | 5.9188 | | 6.0551 | 1.7739 | 5.3309 | 3.4790 | 4.2557 | 5.0327 | 3.8265 | H10 | 4.1823 | 2.0094 | 5.3466 | 1.0860 | 3.2582 | 4.0293 | 5.9188 | 1.7693 | 6.0551 | | 5.3309 | 1.7739 | 3.4790 | 4.2557 | 3.8265 | 5.0327 | H11 | 2.0790 | 3.6872 | 1.0948 | 4.4821 | 2.6426 | 3.6433 | 1.7748 | 5.0139 | 1.7739 | 5.3309 | | 4.1736 | 2.2845 | 4.2862 | 4.4015 | 3.4652 | H12 | 3.6872 | 2.0790 | 4.4821 | 1.0948 | 2.6426 | 3.6433 | 5.0139 | 1.7748 | 5.3309 | 1.7739 | 4.1736 | | 2.2845 | 4.2862 | 3.4652 | 4.4015 | H13 | 2.0560 | 2.0560 | 2.4605 | 2.4605 | 1.1036 | 2.1649 | 2.7792 | 2.7792 | 3.4790 | 3.4790 | 2.2845 | 2.2845 | | 3.0505 | 2.5112 | 2.5112 | H14 | 2.6369 | 2.6369 | 3.5646 | 3.5646 | 2.1305 | 1.0873 | 3.4118 | 3.4118 | 4.2557 | 4.2557 | 4.2862 | 4.2862 | 3.0505 | | 1.7741 | 1.7741 | H15 | 3.3519 | 2.7044 | 4.0723 | 2.9318 | 2.1664 | 1.0892 | 3.8627 | 2.3711 | 5.0327 | 3.8265 | 4.4015 | 3.4652 | 2.5112 | 1.7741 | | 1.7649 | H16 | 2.7044 | 3.3519 | 2.9318 | 4.0723 | 2.1664 | 1.0892 | 2.3711 | 3.8627 | 3.8265 | 5.0327 | 3.4652 | 4.4015 | 2.5112 | 1.7741 | 1.7649 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C3 |
H7 |
112.663 |
|
O1 |
C3 |
H9 |
106.642 |
| O1 |
C3 |
H11 |
111.726 |
|
O1 |
C5 |
O2 |
104.993 |
| O1 |
C5 |
C6 |
111.049 |
|
O1 |
C5 |
H13 |
109.823 |
| O2 |
C4 |
H8 |
112.663 |
|
O2 |
C4 |
H10 |
106.642 |
| O2 |
C4 |
H12 |
111.726 |
|
O2 |
C5 |
C6 |
111.049 |
| O2 |
C5 |
H13 |
109.823 |
|
C3 |
O1 |
C5 |
113.992 |
| C4 |
O2 |
C5 |
113.992 |
|
C5 |
C6 |
H14 |
108.261 |
| C5 |
C6 |
H15 |
110.978 |
|
C5 |
C6 |
H16 |
110.978 |
| C6 |
C5 |
H13 |
109.998 |
|
H7 |
C3 |
H9 |
108.493 |
| H7 |
C3 |
H11 |
108.346 |
|
H8 |
C4 |
H10 |
108.493 |
| H8 |
C4 |
H12 |
108.346 |
|
H9 |
C3 |
H11 |
108.859 |
| H10 |
C4 |
H12 |
108.859 |
|
H14 |
C6 |
H15 |
109.189 |
| H14 |
C6 |
H16 |
109.189 |
|
H15 |
C6 |
H16 |
108.218 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability