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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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Geometry for C4H10O2 (Ethane, 1,2-dimethoxy-)
1Ag C2H
1910171554
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 INChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.4054 |
1.1861 |
0.0000 |
|
1.2277 |
1.3691 |
0.0000 |
| O2 |
-1.4054 |
-1.1861 |
0.0000 |
|
-1.2277 |
-1.3691 |
0.0000 |
| C3 |
-1.5740 |
-2.6365 |
0.0000 |
|
-2.6825 |
-1.4941 |
0.0000 |
| C4 |
1.5740 |
2.6365 |
0.0000 |
|
2.6825 |
1.4941 |
0.0000 |
| C5 |
0.0000 |
0.7694 |
0.0000 |
|
0.7690 |
-0.0231 |
0.0000 |
| C6 |
0.0000 |
-0.7694 |
0.0000 |
|
-0.7690 |
0.0231 |
0.0000 |
| H7 |
2.6567 |
2.8245 |
0.0000 |
|
2.9029 |
2.5707 |
0.0000 |
| H8 |
-2.6567 |
-2.8245 |
0.0000 |
|
-2.9029 |
-2.5707 |
0.0000 |
| H9 |
-1.1195 |
-3.0925 |
0.9030 |
|
-3.1247 |
-1.0262 |
0.9030 |
| H10 |
-1.1195 |
-3.0925 |
-0.9030 |
|
-3.1247 |
-1.0262 |
-0.9030 |
| H11 |
1.1195 |
3.0925 |
0.9030 |
|
3.1247 |
1.0262 |
0.9030 |
| H12 |
1.1195 |
3.0925 |
-0.9030 |
|
3.1247 |
1.0262 |
-0.9030 |
| H13 |
-0.5215 |
1.1511 |
0.9000 |
|
1.1350 |
-0.5558 |
0.9000 |
| H14 |
-0.5215 |
1.1511 |
-0.9000 |
|
1.1350 |
-0.5558 |
-0.9000 |
| H15 |
0.5215 |
-1.1511 |
0.9000 |
|
-1.1350 |
0.5558 |
0.9000 |
| H16 |
0.5215 |
-1.1511 |
-0.9000 |
|
-1.1350 |
0.5558 |
-0.9000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 3.6780 |
4.8465 |
1.4602 |
1.4658 |
2.4081 |
2.0616 |
5.7083 |
5.0494 |
5.0494 |
2.1287 |
2.1287 |
2.1269 |
2.1269 |
2.6559 |
2.6559 |
| O2 |
3.6780 |
|
1.4602 |
4.8465 |
2.4081 |
1.4658 |
5.7083 |
2.0616 |
2.1287 |
2.1287 |
5.0494 |
5.0494 |
2.6559 |
2.6559 |
2.1269 |
2.1269 |
| C3 |
4.8465 |
1.4602 |
| 6.1411 |
3.7520 |
2.4420 |
6.9080 |
1.0989 |
1.1089 |
1.1089 |
6.3946 |
6.3946 |
4.0329 |
4.0329 |
2.7216 |
2.7216 |
| C4 |
1.4602 |
4.8465 |
6.1411 |
| 2.4420 |
3.7520 |
1.0989 |
6.9080 |
6.3946 |
6.3946 |
1.1089 |
1.1089 |
2.7216 |
2.7216 |
4.0329 |
4.0329 |
| C5 |
1.4658 |
2.4081 |
3.7520 |
2.4420 |
|
1.5387 |
3.3588 |
4.4692 |
4.1210 |
4.1210 |
2.7323 |
2.7323 |
1.1080 |
1.1080 |
2.1841 |
2.1841 |
| C6 |
2.4081 |
1.4658 |
2.4420 |
3.7520 |
1.5387 |
| 4.4692 |
3.3588 |
2.7323 |
2.7323 |
4.1210 |
4.1210 |
2.1841 |
2.1841 |
1.1080 |
1.1080 |
| H7 |
2.0616 |
5.7083 |
6.9080 |
1.0989 |
3.3588 |
4.4692 |
| 7.7552 |
7.0771 |
7.0771 |
1.8028 |
1.8028 |
3.7028 |
3.7028 |
4.6016 |
4.6016 |
| H8 |
5.7083 |
2.0616 |
1.0989 |
6.9080 |
4.4692 |
3.3588 |
7.7552 |
| 1.8028 |
1.8028 |
7.0771 |
7.0771 |
4.6016 |
4.6016 |
3.7028 |
3.7028 |
| H9 |
5.0494 |
2.1287 |
1.1089 |
6.3946 |
4.1210 |
2.7323 |
7.0771 |
1.8028 |
| 1.8059 |
6.5778 |
6.8212 |
4.2856 |
4.6494 |
2.5420 |
3.1165 |
| H10 |
5.0494 |
2.1287 |
1.1089 |
6.3946 |
4.1210 |
2.7323 |
7.0771 |
1.8028 |
1.8059 |
| 6.8212 |
6.5778 |
4.6494 |
4.2856 |
3.1165 |
2.5420 |
| H11 |
2.1287 |
5.0494 |
6.3946 |
1.1089 |
2.7323 |
4.1210 |
1.8028 |
7.0771 |
6.5778 |
6.8212 |
| 1.8059 |
2.5420 |
3.1165 |
4.2856 |
4.6494 |
| H12 |
2.1287 |
5.0494 |
6.3946 |
1.1089 |
2.7323 |
4.1210 |
1.8028 |
7.0771 |
6.8212 |
6.5778 |
1.8059 |
| 3.1165 |
2.5420 |
4.6494 |
4.2856 |
| H13 |
2.1269 |
2.6559 |
4.0329 |
2.7216 |
1.1080 |
2.1841 |
3.7028 |
4.6016 |
4.2856 |
4.6494 |
2.5420 |
3.1165 |
| 1.8000 |
2.5275 |
3.1030 |
| H14 |
2.1269 |
2.6559 |
4.0329 |
2.7216 |
1.1080 |
2.1841 |
3.7028 |
4.6016 |
4.6494 |
4.2856 |
3.1165 |
2.5420 |
1.8000 |
| 3.1030 |
2.5275 |
| H15 |
2.6559 |
2.1269 |
2.7216 |
4.0329 |
2.1841 |
1.1080 |
4.6016 |
3.7028 |
2.5420 |
3.1165 |
4.2856 |
4.6494 |
2.5275 |
3.1030 |
| 1.8000 |
| H16 |
2.6559 |
2.1269 |
2.7216 |
4.0329 |
2.1841 |
1.1080 |
4.6016 |
3.7028 |
3.1165 |
2.5420 |
4.6494 |
4.2856 |
3.1030 |
2.5275 |
1.8000 |
|
Maximum atom distance is 7.7552Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
C6 |
106.516 |
|
O2 |
C6 |
C5 |
106.516 |
|
C3 |
O2 |
C6 |
113.146 |
|
C4 |
O1 |
C5 |
113.146 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H7 |
106.480 |
|
O1 |
C4 |
H11 |
111.170 |
|
O1 |
C4 |
H12 |
111.170 |
|
O1 |
C5 |
H13 |
110.686 |
|
O1 |
C5 |
H14 |
110.686 |
|
O2 |
C3 |
H8 |
106.480 |
|
O2 |
C3 |
H9 |
111.170 |
|
O2 |
C3 |
H10 |
111.170 |
|
O2 |
C6 |
H15 |
110.686 |
|
O2 |
C6 |
H16 |
110.686 |
|
C5 |
C6 |
H15 |
110.155 |
|
C5 |
C6 |
H16 |
110.155 |
|
C6 |
C5 |
H13 |
110.155 |
|
C6 |
C5 |
H14 |
110.155 |
|
H7 |
C4 |
H11 |
109.475 |
|
H7 |
C4 |
H12 |
109.475 |
|
H8 |
C3 |
H9 |
109.475 |
|
H8 |
C3 |
H10 |
109.475 |
|
H9 |
C3 |
H10 |
109.025 |
|
H11 |
C4 |
H12 |
109.025 |
|
H13 |
C5 |
H14 |
108.639 |
|
H15 |
C6 |
H16 |
108.639 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.