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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
mPW1PW91/aug-cc-pVDZ
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.4296 |
1.7388 |
0.0000 |
|
1.7492 |
0.3851 |
0.0000 |
O2 |
-0.4296 |
-1.7388 |
0.0000 |
|
-1.7492 |
-0.3851 |
0.0000 |
C3 |
0.2728 |
-2.9566 |
0.0000 |
|
-2.9487 |
0.3482 |
0.0000 |
C4 |
-0.2728 |
2.9566 |
0.0000 |
|
2.9487 |
-0.3482 |
0.0000 |
C5 |
-0.4296 |
0.6229 |
0.0000 |
|
0.6118 |
-0.4454 |
0.0000 |
C6 |
0.4296 |
-0.6229 |
0.0000 |
|
-0.6118 |
0.4454 |
0.0000 |
H7 |
0.4688 |
3.7618 |
0.0000 |
|
3.7725 |
0.3726 |
0.0000 |
H8 |
-0.4688 |
-3.7618 |
0.0000 |
|
-3.7725 |
-0.3726 |
0.0000 |
H9 |
0.9098 |
-3.0543 |
0.8955 |
|
-3.0301 |
0.9875 |
0.8955 |
H10 |
0.9098 |
-3.0543 |
-0.8955 |
|
-3.0301 |
0.9875 |
-0.8955 |
H11 |
-0.9098 |
3.0543 |
0.8955 |
|
3.0301 |
-0.9875 |
0.8955 |
H12 |
-0.9098 |
3.0543 |
-0.8955 |
|
3.0301 |
-0.9875 |
-0.8955 |
H13 |
-1.0802 |
0.6288 |
0.8918 |
|
0.6010 |
-1.0959 |
0.8918 |
H14 |
-1.0802 |
0.6288 |
-0.8918 |
|
0.6010 |
-1.0959 |
-0.8918 |
H15 |
1.0802 |
-0.6288 |
0.8918 |
|
-0.6010 |
1.0959 |
0.8918 |
H16 |
1.0802 |
-0.6288 |
-0.8918 |
|
-0.6010 |
1.0959 |
-0.8918 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
O1 |
| 3.5821 |
4.6980 |
1.4059 |
1.4083 |
2.3617 |
2.0234 |
5.5734 |
4.8996 |
4.8996 |
2.0801 |
2.0801 |
2.0753 |
2.0753 |
2.6123 |
2.6123 |
O2 |
3.5821 |
|
1.4059 |
4.6980 |
2.3617 |
1.4083 |
5.5734 |
2.0234 |
2.0801 |
2.0801 |
4.8996 |
4.8996 |
2.6123 |
2.6123 |
2.0753 |
2.0753 |
C3 |
4.6980 |
1.4059 |
| 5.9384 |
3.6478 |
2.3389 |
6.7212 |
1.0946 |
1.1033 |
1.1033 |
6.1913 |
6.1913 |
3.9346 |
3.9346 |
2.6203 |
2.6203 |
C4 |
1.4059 |
4.6980 |
5.9384 |
| 2.3389 |
3.6478 |
1.0946 |
6.7212 |
6.1913 |
6.1913 |
1.1033 |
1.1033 |
2.6203 |
2.6203 |
3.9346 |
3.9346 |
C5 |
1.4083 |
2.3617 |
3.6478 |
2.3389 |
|
1.5134 |
3.2649 |
4.3849 |
4.0148 |
4.0148 |
2.6352 |
2.6352 |
1.1039 |
1.1039 |
2.1545 |
2.1545 |
C6 |
2.3617 |
1.4083 |
2.3389 |
3.6478 |
1.5134 |
| 4.3849 |
3.2649 |
2.6352 |
2.6352 |
4.0148 |
4.0148 |
2.1545 |
2.1545 |
1.1039 |
1.1039 |
H7 |
2.0234 |
5.5734 |
6.7212 |
1.0946 |
3.2649 |
4.3849 |
| 7.5817 |
6.8888 |
6.8888 |
1.7897 |
1.7897 |
3.6069 |
3.6069 |
4.5218 |
4.5218 |
H8 |
5.5734 |
2.0234 |
1.0946 |
6.7212 |
4.3849 |
3.2649 |
7.5817 |
| 1.7897 |
1.7897 |
6.8888 |
6.8888 |
4.5218 |
4.5218 |
3.6069 |
3.6069 |
H9 |
4.8996 |
2.0801 |
1.1033 |
6.1913 |
4.0148 |
2.6352 |
6.8888 |
1.7897 |
| 1.7910 |
6.3740 |
6.6208 |
4.1864 |
4.5520 |
2.4315 |
3.0177 |
H10 |
4.8996 |
2.0801 |
1.1033 |
6.1913 |
4.0148 |
2.6352 |
6.8888 |
1.7897 |
1.7910 |
| 6.6208 |
6.3740 |
4.5520 |
4.1864 |
3.0177 |
2.4315 |
H11 |
2.0801 |
4.8996 |
6.1913 |
1.1033 |
2.6352 |
4.0148 |
1.7897 |
6.8888 |
6.3740 |
6.6208 |
| 1.7910 |
2.4315 |
3.0177 |
4.1864 |
4.5520 |
H12 |
2.0801 |
4.8996 |
6.1913 |
1.1033 |
2.6352 |
4.0148 |
1.7897 |
6.8888 |
6.6208 |
6.3740 |
1.7910 |
| 3.0177 |
2.4315 |
4.5520 |
4.1864 |
H13 |
2.0753 |
2.6123 |
3.9346 |
2.6203 |
1.1039 |
2.1545 |
3.6069 |
4.5218 |
4.1864 |
4.5520 |
2.4315 |
3.0177 |
| 1.7836 |
2.4998 |
3.0709 |
H14 |
2.0753 |
2.6123 |
3.9346 |
2.6203 |
1.1039 |
2.1545 |
3.6069 |
4.5218 |
4.5520 |
4.1864 |
3.0177 |
2.4315 |
1.7836 |
| 3.0709 |
2.4998 |
H15 |
2.6123 |
2.0753 |
2.6203 |
3.9346 |
2.1545 |
1.1039 |
4.5218 |
3.6069 |
2.4315 |
3.0177 |
4.1864 |
4.5520 |
2.4998 |
3.0709 |
| 1.7836 |
H16 |
2.6123 |
2.0753 |
2.6203 |
3.9346 |
2.1545 |
1.1039 |
4.5218 |
3.6069 |
3.0177 |
2.4315 |
4.5520 |
4.1864 |
3.0709 |
2.4998 |
1.7836 |
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Maximum atom distance is 7.5817Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C5 |
C6 |
107.813 |
|
O2 |
C6 |
C5 |
107.813 |
C3 |
O2 |
C6 |
112.429 |
|
C4 |
O1 |
C5 |
112.429 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C4 |
H7 |
107.379 |
|
O1 |
C4 |
H11 |
111.419 |
O1 |
C4 |
H12 |
111.419 |
|
O1 |
C5 |
H13 |
110.815 |
O1 |
C5 |
H14 |
110.815 |
|
O2 |
C3 |
H8 |
107.379 |
O2 |
C3 |
H9 |
111.419 |
|
O2 |
C3 |
H10 |
111.419 |
O2 |
C6 |
H15 |
110.815 |
|
O2 |
C6 |
H16 |
110.815 |
C5 |
C6 |
H15 |
109.814 |
|
C5 |
C6 |
H16 |
109.814 |
C6 |
C5 |
H13 |
109.814 |
|
C6 |
C5 |
H14 |
109.814 |
H7 |
C4 |
H11 |
109.028 |
|
H7 |
C4 |
H12 |
109.028 |
H8 |
C3 |
H9 |
109.028 |
|
H8 |
C3 |
H10 |
109.028 |
H9 |
C3 |
H10 |
108.515 |
|
H11 |
C4 |
H12 |
108.515 |
H13 |
C5 |
H14 |
107.774 |
|
H15 |
C6 |
H16 |
107.774 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.