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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H10O2 (1,1-Dimethoxyethane)
1A' CS
1910171554
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 INChIKey=SPEUIVXLLWOEMJ-UHFFFAOYSA-N
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.2897 |
0.1544 |
1.1925 |
|
-0.0631 |
-1.2008 |
0.2897 |
| O2 |
0.2897 |
0.1544 |
-1.1925 |
|
-0.2447 |
1.1773 |
0.2897 |
| C3 |
0.2897 |
-1.1980 |
1.6797 |
|
1.3224 |
-1.5836 |
0.2897 |
| C4 |
0.2897 |
-1.1980 |
-1.6797 |
|
1.0666 |
1.7660 |
0.2897 |
| C5 |
-0.4251 |
0.4850 |
0.0000 |
|
-0.4835 |
-0.0369 |
-0.4251 |
| C6 |
-0.6230 |
1.9959 |
0.0000 |
|
-1.9901 |
-0.1520 |
-0.6230 |
| H7 |
-0.6913 |
-1.6622 |
1.5534 |
|
1.7757 |
-1.4223 |
-0.6913 |
| H8 |
-0.6913 |
-1.6622 |
-1.5534 |
|
1.5391 |
1.6755 |
-0.6913 |
| H9 |
0.5261 |
-1.1446 |
2.7355 |
|
1.3496 |
-2.6404 |
0.5261 |
| H10 |
0.5261 |
-1.1446 |
-2.7355 |
|
0.9330 |
2.8148 |
0.5261 |
| H11 |
1.0444 |
-1.7970 |
1.1747 |
|
1.8812 |
-1.0345 |
1.0444 |
| H12 |
1.0444 |
-1.7970 |
-1.1747 |
|
1.7023 |
1.3082 |
1.0444 |
| H13 |
-1.3744 |
-0.0617 |
0.0000 |
|
0.0615 |
0.0047 |
-1.3744 |
| H14 |
0.3522 |
2.4752 |
0.0000 |
|
-2.4680 |
-0.1885 |
0.3522 |
| H15 |
-1.1686 |
2.3013 |
-0.8901 |
|
-2.3624 |
0.7123 |
-1.1686 |
| H16 |
-1.1686 |
2.3013 |
0.8901 |
|
-2.2268 |
-1.0628 |
-1.1686 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.3851 |
1.4374 |
3.1747 |
1.4291 |
2.3762 |
2.0958 |
3.4355 |
2.0308 |
4.1441 |
2.0923 |
3.1593 |
2.0587 |
2.6101 |
3.3276 |
2.6129 |
| O2 |
2.3851 |
| 3.1747 |
1.4374 |
1.4291 |
2.3762 |
3.4355 |
2.0958 |
4.1441 |
2.0308 |
3.1593 |
2.0923 |
2.0587 |
2.6101 |
2.6129 |
3.3276 |
| C3 |
1.4374 |
3.1747 |
| 3.3594 |
2.4829 |
3.7223 |
1.0926 |
3.4104 |
1.0833 |
4.4219 |
1.0878 |
3.0127 |
2.6233 |
4.0395 |
4.5798 |
3.8723 |
| C4 |
3.1747 |
1.4374 |
3.3594 |
| 2.4829 |
3.7223 |
3.4104 |
1.0926 |
4.4219 |
1.0833 |
3.0127 |
1.0878 |
2.6233 |
4.0395 |
3.8723 |
4.5798 |
| C5 |
1.4291 |
1.4291 |
2.4829 |
2.4829 |
|
1.5238 |
2.6635 |
2.6635 |
3.3232 |
3.3232 |
2.9575 |
2.9575 |
1.0954 |
2.1367 |
2.1550 |
2.1550 |
| C6 |
2.3762 |
2.3762 |
3.7223 |
3.7223 |
1.5238 |
| 3.9749 |
3.9749 |
4.3205 |
4.3205 |
4.3065 |
4.3065 |
2.1905 |
1.0866 |
1.0877 |
1.0877 |
| H7 |
2.0958 |
3.4355 |
1.0926 |
3.4104 |
2.6635 |
3.9749 |
| 3.1069 |
1.7741 |
4.4884 |
1.7816 |
3.2363 |
2.3327 |
4.5410 |
4.6806 |
4.0469 |
| H8 |
3.4355 |
2.0958 |
3.4104 |
1.0926 |
2.6635 |
3.9749 |
3.1069 |
| 4.4884 |
1.7741 |
3.2363 |
1.7816 |
2.3327 |
4.5410 |
4.0469 |
4.6806 |
| H9 |
2.0308 |
4.1441 |
1.0833 |
4.4219 |
3.3232 |
4.3205 |
1.7741 |
4.4884 |
| 5.4711 |
1.7693 |
3.9980 |
3.5026 |
4.5406 |
5.2812 |
4.2605 |
| H10 |
4.1441 |
2.0308 |
4.4219 |
1.0833 |
3.3232 |
4.3205 |
4.4884 |
1.7741 |
5.4711 |
| 3.9980 |
1.7693 |
3.5026 |
4.5406 |
4.2605 |
5.2812 |
| H11 |
2.0923 |
3.1593 |
1.0878 |
3.0127 |
2.9575 |
4.3065 |
1.7816 |
3.2363 |
1.7693 |
3.9980 |
| 2.3494 |
3.2003 |
4.4845 |
5.0947 |
4.6662 |
| H12 |
3.1593 |
2.0923 |
3.0127 |
1.0878 |
2.9575 |
4.3065 |
3.2363 |
1.7816 |
3.9980 |
1.7693 |
2.3494 |
| 3.2003 |
4.4845 |
4.6662 |
5.0947 |
| H13 |
2.0587 |
2.0587 |
2.6233 |
2.6233 |
1.0954 |
2.1905 |
2.3327 |
2.3327 |
3.5026 |
3.5026 |
3.2003 |
3.2003 |
| 3.0687 |
2.5334 |
2.5334 |
| H14 |
2.6101 |
2.6101 |
4.0395 |
4.0395 |
2.1367 |
1.0866 |
4.5410 |
4.5410 |
4.5406 |
4.5406 |
4.4845 |
4.4845 |
3.0687 |
| 1.7707 |
1.7707 |
| H15 |
3.3276 |
2.6129 |
4.5798 |
3.8723 |
2.1550 |
1.0877 |
4.6806 |
4.0469 |
5.2812 |
4.2605 |
5.0947 |
4.6662 |
2.5334 |
1.7707 |
| 1.7802 |
| H16 |
2.6129 |
3.3276 |
3.8723 |
4.5798 |
2.1550 |
1.0877 |
4.0469 |
4.6806 |
4.2605 |
5.2812 |
4.6662 |
5.0947 |
2.5334 |
1.7707 |
1.7802 |
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Maximum atom distance is 5.4711Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
113.120 |
|
O1 |
C5 |
C6 |
107.117 |
|
O2 |
C5 |
C6 |
107.117 |
|
C3 |
O1 |
C5 |
120.030 |
|
C4 |
O2 |
C5 |
120.030 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.138 |
|
O1 |
C3 |
H9 |
106.499 |
|
O1 |
C3 |
H11 |
111.145 |
|
O1 |
C5 |
H13 |
108.542 |
|
O2 |
C4 |
H8 |
111.138 |
|
O2 |
C4 |
H10 |
106.499 |
|
O2 |
C4 |
H12 |
111.145 |
|
O2 |
C5 |
H13 |
108.542 |
|
C5 |
C6 |
H14 |
108.714 |
|
C5 |
C6 |
H15 |
110.089 |
|
C5 |
C6 |
H16 |
110.089 |
|
C6 |
C5 |
H13 |
112.473 |
|
H7 |
C3 |
H9 |
109.239 |
|
H7 |
C3 |
H11 |
109.588 |
|
H8 |
C4 |
H10 |
109.239 |
|
H8 |
C4 |
H12 |
109.588 |
|
H9 |
C3 |
H11 |
109.156 |
|
H10 |
C4 |
H12 |
109.156 |
|
H14 |
C6 |
H15 |
109.046 |
|
H14 |
C6 |
H16 |
109.046 |
|
H15 |
C6 |
H16 |
109.828 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.