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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 (Ethane, 1,2-dimethoxy-)
1Ag C2H
1910171554
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 INChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4354 |
1.7496 |
0.0000 |
|
1.7635 |
0.3755 |
0.0000 |
| O2 |
-0.4354 |
-1.7496 |
0.0000 |
|
-1.7635 |
-0.3755 |
0.0000 |
| C3 |
0.2737 |
-2.9859 |
0.0000 |
|
-2.9748 |
0.3753 |
0.0000 |
| C4 |
-0.2737 |
2.9859 |
0.0000 |
|
2.9748 |
-0.3753 |
0.0000 |
| C5 |
-0.4354 |
0.6222 |
0.0000 |
|
0.6070 |
-0.4564 |
0.0000 |
| C6 |
0.4354 |
-0.6222 |
0.0000 |
|
-0.6070 |
0.4564 |
0.0000 |
| H7 |
0.4740 |
3.7803 |
0.0000 |
|
3.7943 |
0.3448 |
0.0000 |
| H8 |
-0.4740 |
-3.7803 |
0.0000 |
|
-3.7943 |
-0.3448 |
0.0000 |
| H9 |
0.9037 |
-3.0869 |
0.8920 |
|
-3.0543 |
1.0084 |
0.8920 |
| H10 |
0.9037 |
-3.0869 |
-0.8920 |
|
-3.0543 |
1.0084 |
-0.8920 |
| H11 |
-0.9037 |
3.0869 |
0.8920 |
|
3.0543 |
-1.0084 |
0.8920 |
| H12 |
-0.9037 |
3.0869 |
-0.8920 |
|
3.0543 |
-1.0084 |
-0.8920 |
| H13 |
-1.0766 |
0.6206 |
0.8915 |
|
0.5835 |
-1.0971 |
0.8915 |
| H14 |
-1.0766 |
0.6206 |
-0.8915 |
|
0.5835 |
-1.0971 |
-0.8915 |
| H15 |
1.0766 |
-0.6206 |
0.8915 |
|
-0.5835 |
1.0971 |
0.8915 |
| H16 |
1.0766 |
-0.6206 |
-0.8915 |
|
-0.5835 |
1.0971 |
-0.8915 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 3.6060 |
4.7382 |
1.4251 |
1.4246 |
2.3718 |
2.0311 |
5.6042 |
4.9403 |
4.9403 |
2.0922 |
2.0922 |
2.0871 |
2.0871 |
2.6123 |
2.6123 |
| O2 |
3.6060 |
|
1.4251 |
4.7382 |
2.3718 |
1.4246 |
5.6042 |
2.0311 |
2.0922 |
2.0922 |
4.9403 |
4.9403 |
2.6123 |
2.6123 |
2.0871 |
2.0871 |
| C3 |
4.7382 |
1.4251 |
| 5.9967 |
3.6771 |
2.3692 |
6.7691 |
1.0910 |
1.0967 |
1.0967 |
6.2498 |
6.2498 |
3.9528 |
3.9528 |
2.6522 |
2.6522 |
| C4 |
1.4251 |
4.7382 |
5.9967 |
| 2.3692 |
3.6771 |
1.0910 |
6.7691 |
6.2498 |
6.2498 |
1.0967 |
1.0967 |
2.6522 |
2.6522 |
3.9528 |
3.9528 |
| C5 |
1.4246 |
2.3718 |
3.6771 |
2.3692 |
|
1.5189 |
3.2864 |
4.4027 |
4.0431 |
4.0431 |
2.6626 |
2.6626 |
1.0982 |
1.0982 |
2.1507 |
2.1507 |
| C6 |
2.3718 |
1.4246 |
2.3692 |
3.6771 |
1.5189 |
| 4.4027 |
3.2864 |
2.6626 |
2.6626 |
4.0431 |
4.0431 |
2.1507 |
2.1507 |
1.0982 |
1.0982 |
| H7 |
2.0311 |
5.6042 |
6.7691 |
1.0910 |
3.2864 |
4.4027 |
| 7.6199 |
6.9382 |
6.9382 |
1.7817 |
1.7817 |
3.6309 |
3.6309 |
4.5306 |
4.5306 |
| H8 |
5.6042 |
2.0311 |
1.0910 |
6.7691 |
4.4027 |
3.2864 |
7.6199 |
| 1.7817 |
1.7817 |
6.9382 |
6.9382 |
4.5306 |
4.5306 |
3.6309 |
3.6309 |
| H9 |
4.9403 |
2.0922 |
1.0967 |
6.2498 |
4.0431 |
2.6626 |
6.9382 |
1.7817 |
| 1.7840 |
6.4329 |
6.6757 |
4.2032 |
4.5660 |
2.4724 |
3.0485 |
| H10 |
4.9403 |
2.0922 |
1.0967 |
6.2498 |
4.0431 |
2.6626 |
6.9382 |
1.7817 |
1.7840 |
| 6.6757 |
6.4329 |
4.5660 |
4.2032 |
3.0485 |
2.4724 |
| H11 |
2.0922 |
4.9403 |
6.2498 |
1.0967 |
2.6626 |
4.0431 |
1.7817 |
6.9382 |
6.4329 |
6.6757 |
| 1.7840 |
2.4724 |
3.0485 |
4.2032 |
4.5660 |
| H12 |
2.0922 |
4.9403 |
6.2498 |
1.0967 |
2.6626 |
4.0431 |
1.7817 |
6.9382 |
6.6757 |
6.4329 |
1.7840 |
| 3.0485 |
2.4724 |
4.5660 |
4.2032 |
| H13 |
2.0871 |
2.6123 |
3.9528 |
2.6522 |
1.0982 |
2.1507 |
3.6309 |
4.5306 |
4.2032 |
4.5660 |
2.4724 |
3.0485 |
| 1.7831 |
2.4853 |
3.0588 |
| H14 |
2.0871 |
2.6123 |
3.9528 |
2.6522 |
1.0982 |
2.1507 |
3.6309 |
4.5306 |
4.5660 |
4.2032 |
3.0485 |
2.4724 |
1.7831 |
| 3.0588 |
2.4853 |
| H15 |
2.6123 |
2.0871 |
2.6522 |
3.9528 |
2.1507 |
1.0982 |
4.5306 |
3.6309 |
2.4724 |
3.0485 |
4.2032 |
4.5660 |
2.4853 |
3.0588 |
| 1.7831 |
| H16 |
2.6123 |
2.0871 |
2.6522 |
3.9528 |
2.1507 |
1.0982 |
4.5306 |
3.6309 |
3.0485 |
2.4724 |
4.5660 |
4.2032 |
3.0588 |
2.4853 |
1.7831 |
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Maximum atom distance is 7.6199Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
C6 |
107.334 |
|
O2 |
C6 |
C5 |
107.334 |
|
C3 |
O2 |
C6 |
112.479 |
|
C4 |
O1 |
C5 |
112.479 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H7 |
106.900 |
|
O1 |
C4 |
H11 |
111.453 |
|
O1 |
C4 |
H12 |
111.453 |
|
O1 |
C5 |
H13 |
110.983 |
|
O1 |
C5 |
H14 |
110.983 |
|
O2 |
C3 |
H8 |
106.900 |
|
O2 |
C3 |
H9 |
111.453 |
|
O2 |
C3 |
H10 |
111.453 |
|
O2 |
C6 |
H15 |
110.983 |
|
O2 |
C6 |
H16 |
110.983 |
|
C5 |
C6 |
H15 |
109.484 |
|
C5 |
C6 |
H16 |
109.484 |
|
C6 |
C5 |
H13 |
109.484 |
|
C6 |
C5 |
H14 |
109.484 |
|
H7 |
C4 |
H11 |
109.063 |
|
H7 |
C4 |
H12 |
109.063 |
|
H8 |
C3 |
H9 |
109.063 |
|
H8 |
C3 |
H10 |
109.063 |
|
H9 |
C3 |
H10 |
108.845 |
|
H11 |
C4 |
H12 |
108.845 |
|
H13 |
C5 |
H14 |
108.553 |
|
H15 |
C6 |
H16 |
108.553 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.