|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBEultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4341 |
1.7485 |
0.0000 |
|
1.7598 |
0.3858 |
0.0000 |
| O2 |
-0.4341 |
-1.7485 |
0.0000 |
|
-1.7598 |
-0.3858 |
0.0000 |
| C3 |
0.2852 |
-2.9679 |
0.0000 |
|
-2.9590 |
0.3668 |
0.0000 |
| C4 |
-0.2852 |
2.9679 |
0.0000 |
|
2.9590 |
-0.3668 |
0.0000 |
| C5 |
-0.4341 |
0.6267 |
0.0000 |
|
0.6146 |
-0.4512 |
0.0000 |
| C6 |
0.4341 |
-0.6267 |
0.0000 |
|
-0.6146 |
0.4512 |
0.0000 |
| H7 |
0.4577 |
3.7812 |
0.0000 |
|
3.7923 |
0.3534 |
0.0000 |
| H8 |
-0.4577 |
-3.7812 |
0.0000 |
|
-3.7923 |
-0.3534 |
0.0000 |
| H9 |
0.9305 |
-3.0689 |
0.8995 |
|
-3.0421 |
1.0146 |
0.8995 |
| H10 |
0.9305 |
-3.0689 |
-0.8995 |
|
-3.0421 |
1.0146 |
-0.8995 |
| H11 |
-0.9305 |
3.0689 |
0.8995 |
|
3.0421 |
-1.0146 |
0.8995 |
| H12 |
-0.9305 |
3.0689 |
-0.8995 |
|
3.0421 |
-1.0146 |
-0.8995 |
| H13 |
-1.0934 |
0.6254 |
0.8960 |
|
0.5951 |
-1.1102 |
0.8960 |
| H14 |
-1.0934 |
0.6254 |
-0.8960 |
|
0.5951 |
-1.1102 |
-0.8960 |
| H15 |
1.0934 |
-0.6254 |
0.8960 |
|
-0.5951 |
1.1102 |
0.8960 |
| H16 |
1.0934 |
-0.6254 |
-0.8960 |
|
-0.5951 |
1.1102 |
-0.8960 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 3.6032 |
4.7188 |
1.4158 |
1.4185 |
2.3752 |
2.0328 |
5.6011 |
4.9257 |
4.9257 |
2.1011 |
2.1011 |
2.0970 |
2.0970 |
2.6216 |
2.6216 |
| O2 |
3.6032 |
|
1.4158 |
4.7188 |
2.3752 |
1.4185 |
5.6011 |
2.0328 |
2.1011 |
2.1011 |
4.9257 |
4.9257 |
2.6216 |
2.6216 |
2.0970 |
2.0970 |
| C3 |
4.7188 |
1.4158 |
| 5.9632 |
3.6659 |
2.3459 |
6.7513 |
1.1015 |
1.1116 |
1.1116 |
6.2233 |
6.2233 |
3.9516 |
3.9516 |
2.6351 |
2.6351 |
| C4 |
1.4158 |
4.7188 |
5.9632 |
| 2.3459 |
3.6659 |
1.1015 |
6.7513 |
6.2233 |
6.2233 |
1.1116 |
1.1116 |
2.6351 |
2.6351 |
3.9516 |
3.9516 |
| C5 |
1.4185 |
2.3752 |
3.6659 |
2.3459 |
|
1.5248 |
3.2781 |
4.4080 |
4.0409 |
4.0409 |
2.6494 |
2.6494 |
1.1124 |
1.1124 |
2.1689 |
2.1689 |
| C6 |
2.3752 |
1.4185 |
2.3459 |
3.6659 |
1.5248 |
| 4.4080 |
3.2781 |
2.6494 |
2.6494 |
4.0409 |
4.0409 |
2.1689 |
2.1689 |
1.1124 |
1.1124 |
| H7 |
2.0328 |
5.6011 |
6.7513 |
1.1015 |
3.2781 |
4.4080 |
| 7.6175 |
6.9250 |
6.9250 |
1.8010 |
1.8010 |
3.6287 |
3.6287 |
4.5415 |
4.5415 |
| H8 |
5.6011 |
2.0328 |
1.1015 |
6.7513 |
4.4080 |
3.2781 |
7.6175 |
| 1.8010 |
1.8010 |
6.9250 |
6.9250 |
4.5415 |
4.5415 |
3.6287 |
3.6287 |
| H9 |
4.9257 |
2.1011 |
1.1116 |
6.2233 |
4.0409 |
2.6494 |
6.9250 |
1.8010 |
| 1.7990 |
6.4137 |
6.6612 |
4.2123 |
4.5790 |
2.4489 |
3.0366 |
| H10 |
4.9257 |
2.1011 |
1.1116 |
6.2233 |
4.0409 |
2.6494 |
6.9250 |
1.8010 |
1.7990 |
| 6.6612 |
6.4137 |
4.5790 |
4.2123 |
3.0366 |
2.4489 |
| H11 |
2.1011 |
4.9257 |
6.2233 |
1.1116 |
2.6494 |
4.0409 |
1.8010 |
6.9250 |
6.4137 |
6.6612 |
| 1.7990 |
2.4489 |
3.0366 |
4.2123 |
4.5790 |
| H12 |
2.1011 |
4.9257 |
6.2233 |
1.1116 |
2.6494 |
4.0409 |
1.8010 |
6.9250 |
6.6612 |
6.4137 |
1.7990 |
| 3.0366 |
2.4489 |
4.5790 |
4.2123 |
| H13 |
2.0970 |
2.6216 |
3.9516 |
2.6351 |
1.1124 |
2.1689 |
3.6287 |
4.5415 |
4.2123 |
4.5790 |
2.4489 |
3.0366 |
| 1.7920 |
2.5192 |
3.0916 |
| H14 |
2.0970 |
2.6216 |
3.9516 |
2.6351 |
1.1124 |
2.1689 |
3.6287 |
4.5415 |
4.5790 |
4.2123 |
3.0366 |
2.4489 |
1.7920 |
| 3.0916 |
2.5192 |
| H15 |
2.6216 |
2.0970 |
2.6351 |
3.9516 |
2.1689 |
1.1124 |
4.5415 |
3.6287 |
2.4489 |
3.0366 |
4.2123 |
4.5790 |
2.5192 |
3.0916 |
| 1.7920 |
| H16 |
2.6216 |
2.0970 |
2.6351 |
3.9516 |
2.1689 |
1.1124 |
4.5415 |
3.6287 |
3.0366 |
2.4489 |
4.5790 |
4.2123 |
3.0916 |
2.5192 |
1.7920 |
|
Maximum atom distance is 7.6175Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
C6 |
107.551 |
|
O2 |
C6 |
C5 |
107.551 |
|
C3 |
O2 |
C6 |
111.724 |
|
C4 |
O1 |
C5 |
111.724 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H7 |
107.054 |
|
O1 |
C4 |
H11 |
111.910 |
|
O1 |
C4 |
H12 |
111.910 |
|
O1 |
C5 |
H13 |
111.329 |
|
O1 |
C5 |
H14 |
111.329 |
|
O2 |
C3 |
H8 |
107.054 |
|
O2 |
C3 |
H9 |
111.910 |
|
O2 |
C3 |
H10 |
111.910 |
|
O2 |
C6 |
H15 |
111.329 |
|
O2 |
C6 |
H16 |
111.329 |
|
C5 |
C6 |
H15 |
109.661 |
|
C5 |
C6 |
H16 |
109.661 |
|
C6 |
C5 |
H13 |
109.661 |
|
C6 |
C5 |
H14 |
109.661 |
|
H7 |
C4 |
H11 |
108.934 |
|
H7 |
C4 |
H12 |
108.934 |
|
H8 |
C3 |
H9 |
108.934 |
|
H8 |
C3 |
H10 |
108.934 |
|
H9 |
C3 |
H10 |
108.032 |
|
H11 |
C4 |
H12 |
108.032 |
|
H13 |
C5 |
H14 |
107.307 |
|
H15 |
C6 |
H16 |
107.307 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.