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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
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4928 |
-0.4907 |
1.1462 |
|
0.3130 |
-1.2069 |
-0.4928 |
| O2 |
-0.4928 |
-0.4907 |
-1.1462 |
|
0.6572 |
1.0595 |
-0.4928 |
| C3 |
-0.4928 |
0.3479 |
2.3553 |
|
-0.6977 |
-2.2763 |
-0.4928 |
| C4 |
-0.4928 |
0.3479 |
-2.3553 |
|
0.0098 |
2.3808 |
-0.4928 |
| C5 |
0.1517 |
0.1314 |
0.0000 |
|
-0.1299 |
0.0197 |
0.1517 |
| C6 |
1.6552 |
-0.1487 |
0.0000 |
|
0.1470 |
-0.0223 |
1.6552 |
| H7 |
0.5251 |
0.5191 |
2.7354 |
|
-0.9240 |
-2.6264 |
0.5251 |
| H8 |
0.5251 |
0.5191 |
-2.7354 |
|
-0.1024 |
2.7823 |
0.5251 |
| H9 |
-1.0694 |
-0.2176 |
3.0905 |
|
-0.2490 |
-3.0881 |
-1.0694 |
| H10 |
-1.0694 |
-0.2176 |
-3.0905 |
|
0.6793 |
3.0228 |
-1.0694 |
| H11 |
-0.9785 |
1.3168 |
2.1615 |
|
-1.6265 |
-1.9393 |
-0.9785 |
| H12 |
-0.9785 |
1.3168 |
-2.1615 |
|
-0.9773 |
2.3348 |
-0.9785 |
| H13 |
-0.0639 |
1.2195 |
0.0000 |
|
-1.2057 |
0.1831 |
-0.0639 |
| H14 |
1.7958 |
-1.2355 |
0.0000 |
|
1.2214 |
-0.1855 |
1.7958 |
| H15 |
2.1350 |
0.2798 |
-0.8905 |
|
-0.1429 |
0.9225 |
2.1350 |
| H16 |
2.1350 |
0.2798 |
0.8905 |
|
-0.4104 |
-0.8384 |
2.1350 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.2924 |
1.4714 |
3.6005 |
1.4547 |
2.4586 |
2.1404 |
4.1379 |
2.0463 |
4.2845 |
2.1293 |
3.8005 |
2.1029 |
2.6657 |
3.4128 |
2.7503 |
| O2 |
2.2924 |
| 3.6005 |
1.4714 |
1.4547 |
2.4586 |
4.1379 |
2.1404 |
4.2845 |
2.0463 |
3.8005 |
2.1293 |
2.1029 |
2.6657 |
2.7503 |
3.4128 |
| C3 |
1.4714 |
3.6005 |
| 4.7105 |
2.4514 |
3.2261 |
1.1000 |
5.1942 |
1.0922 |
5.5053 |
1.1010 |
4.6450 |
2.5477 |
3.6458 |
4.1767 |
3.0092 |
| C4 |
3.6005 |
1.4714 |
4.7105 |
| 2.4514 |
3.2261 |
5.1942 |
1.1000 |
5.5053 |
1.0922 |
4.6450 |
1.1010 |
2.5477 |
3.6458 |
3.0092 |
4.1767 |
| C5 |
1.4547 |
1.4547 |
2.4514 |
2.4514 |
|
1.5295 |
2.7878 |
2.7878 |
3.3413 |
3.3413 |
2.7119 |
2.7119 |
1.1093 |
2.1380 |
2.1791 |
2.1791 |
| C6 |
2.4586 |
2.4586 |
3.2261 |
3.2261 |
1.5295 |
| 3.0340 |
3.0340 |
4.1207 |
4.1207 |
3.7090 |
3.7090 |
2.1971 |
1.0958 |
1.0986 |
1.0986 |
| H7 |
2.1404 |
4.1379 |
1.1000 |
5.1942 |
2.7878 |
3.0340 |
| 5.4707 |
1.7921 |
6.0849 |
1.7962 |
5.1843 |
2.8844 |
3.4893 |
3.9744 |
2.4601 |
| H8 |
4.1379 |
2.1404 |
5.1942 |
1.1000 |
2.7878 |
3.0340 |
5.4707 |
| 6.0849 |
1.7921 |
5.1843 |
1.7962 |
2.8844 |
3.4893 |
2.4601 |
3.9744 |
| H9 |
2.0463 |
4.2845 |
1.0922 |
5.5053 |
3.3413 |
4.1207 |
1.7921 |
6.0849 |
| 6.1810 |
1.7960 |
5.4723 |
3.5535 |
4.3355 |
5.1346 |
3.9186 |
| H10 |
4.2845 |
2.0463 |
5.5053 |
1.0922 |
3.3413 |
4.1207 |
6.0849 |
1.7921 |
6.1810 |
| 5.4723 |
1.7960 |
3.5535 |
4.3355 |
3.9186 |
5.1346 |
| H11 |
2.1293 |
3.8005 |
1.1010 |
4.6450 |
2.7119 |
3.7090 |
1.7962 |
5.1843 |
1.7960 |
5.4723 |
| 4.3231 |
2.3491 |
4.3454 |
4.4815 |
3.5191 |
| H12 |
3.8005 |
2.1293 |
4.6450 |
1.1010 |
2.7119 |
3.7090 |
5.1843 |
1.7962 |
5.4723 |
1.7960 |
4.3231 |
| 2.3491 |
4.3454 |
3.5191 |
4.4815 |
| H13 |
2.1029 |
2.1029 |
2.5477 |
2.5477 |
1.1093 |
2.1971 |
2.8844 |
2.8844 |
3.5535 |
3.5535 |
2.3491 |
2.3491 |
| 3.0798 |
2.5517 |
2.5517 |
| H14 |
2.6657 |
2.6657 |
3.6458 |
3.6458 |
2.1380 |
1.0958 |
3.4893 |
3.4893 |
4.3355 |
4.3355 |
4.3454 |
4.3454 |
3.0798 |
| 1.7900 |
1.7900 |
| H15 |
3.4128 |
2.7503 |
4.1767 |
3.0092 |
2.1791 |
1.0986 |
3.9744 |
2.4601 |
5.1346 |
3.9186 |
4.4815 |
3.5191 |
2.5517 |
1.7900 |
| 1.7811 |
| H16 |
2.7503 |
3.4128 |
3.0092 |
4.1767 |
2.1791 |
1.0986 |
2.4601 |
3.9744 |
3.9186 |
5.1346 |
3.5191 |
4.4815 |
2.5517 |
1.7900 |
1.7811 |
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Maximum atom distance is 6.1810Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
103.989 |
|
O1 |
C5 |
C6 |
110.929 |
|
O2 |
C5 |
C6 |
110.929 |
|
C3 |
O1 |
C5 |
113.813 |
|
C4 |
O2 |
C5 |
113.813 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.880 |
|
O1 |
C3 |
H9 |
104.956 |
|
O1 |
C3 |
H11 |
110.913 |
|
O1 |
C5 |
H13 |
109.474 |
|
O2 |
C4 |
H8 |
111.880 |
|
O2 |
C4 |
H10 |
104.956 |
|
O2 |
C4 |
H12 |
110.913 |
|
O2 |
C5 |
H13 |
109.474 |
|
C5 |
C6 |
H14 |
107.919 |
|
C5 |
C6 |
H15 |
110.970 |
|
C5 |
C6 |
H16 |
110.970 |
|
C6 |
C5 |
H13 |
111.758 |
|
H7 |
C3 |
H9 |
109.668 |
|
H7 |
C3 |
H11 |
109.392 |
|
H8 |
C4 |
H10 |
109.668 |
|
H8 |
C4 |
H12 |
109.392 |
|
H9 |
C3 |
H11 |
109.949 |
|
H10 |
C4 |
H12 |
109.949 |
|
H14 |
C6 |
H15 |
109.321 |
|
H14 |
C6 |
H16 |
109.321 |
|
H15 |
C6 |
H16 |
108.317 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.