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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
BLYP/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4386 |
1.7667 |
0.0000 |
|
1.2146 |
1.3559 |
0.0000 |
| O2 |
-0.4386 |
-1.7667 |
0.0000 |
|
-1.2146 |
-1.3559 |
0.0000 |
| C3 |
0.2797 |
-3.0077 |
0.0000 |
|
-2.6448 |
-1.4594 |
0.0000 |
| C4 |
-0.2797 |
3.0077 |
0.0000 |
|
2.6448 |
1.4594 |
0.0000 |
| C5 |
-0.4386 |
0.6278 |
0.0000 |
|
0.7658 |
-0.0099 |
0.0000 |
| C6 |
0.4386 |
-0.6278 |
0.0000 |
|
-0.7658 |
0.0099 |
0.0000 |
| H7 |
0.4743 |
3.8123 |
0.0000 |
|
2.8863 |
2.5353 |
0.0000 |
| H8 |
-0.4743 |
-3.8123 |
0.0000 |
|
-2.8863 |
-2.5353 |
0.0000 |
| H9 |
0.9204 |
-3.1030 |
0.9038 |
|
-3.0837 |
-0.9832 |
0.9038 |
| H10 |
0.9204 |
-3.1030 |
-0.9038 |
|
-3.0837 |
-0.9832 |
-0.9038 |
| H11 |
-0.9204 |
3.1030 |
0.9038 |
|
3.0837 |
0.9832 |
0.9038 |
| H12 |
-0.9204 |
3.1030 |
-0.9038 |
|
3.0837 |
0.9832 |
-0.9038 |
| H13 |
-1.0909 |
0.6378 |
0.9005 |
|
1.1407 |
-0.5437 |
0.9005 |
| H14 |
-1.0909 |
0.6378 |
-0.9005 |
|
1.1407 |
-0.5437 |
-0.9005 |
| H15 |
1.0909 |
-0.6378 |
0.9005 |
|
-1.1407 |
0.5437 |
0.9005 |
| H16 |
1.0909 |
-0.6378 |
-0.9005 |
|
-1.1407 |
0.5437 |
-0.9005 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 3.6407 |
4.7771 |
1.4340 |
1.4376 |
2.3945 |
2.0459 |
5.6532 |
4.9763 |
4.9763 |
2.1094 |
2.1094 |
2.1036 |
2.1036 |
2.6491 |
2.6491 |
| O2 |
3.6407 |
|
1.4340 |
4.7771 |
2.3945 |
1.4376 |
5.6532 |
2.0459 |
2.1094 |
2.1094 |
4.9763 |
4.9763 |
2.6491 |
2.6491 |
2.1036 |
2.1036 |
| C3 |
4.7771 |
1.4340 |
| 6.0414 |
3.7058 |
2.3852 |
6.8228 |
1.1027 |
1.1119 |
1.1119 |
6.2927 |
6.2927 |
3.9974 |
3.9974 |
2.6619 |
2.6619 |
| C4 |
1.4340 |
4.7771 |
6.0414 |
| 2.3852 |
3.7058 |
1.1027 |
6.8228 |
6.2927 |
6.2927 |
1.1119 |
1.1119 |
2.6619 |
2.6619 |
3.9974 |
3.9974 |
| C5 |
1.4376 |
2.3945 |
3.7058 |
2.3852 |
|
1.5317 |
3.3127 |
4.4402 |
4.0722 |
4.0722 |
2.6787 |
2.6787 |
1.1119 |
1.1119 |
2.1799 |
2.1799 |
| C6 |
2.3945 |
1.4376 |
2.3852 |
3.7058 |
1.5317 |
| 4.4402 |
3.3127 |
2.6787 |
2.6787 |
4.0722 |
4.0722 |
2.1799 |
2.1799 |
1.1119 |
1.1119 |
| H7 |
2.0459 |
5.6532 |
6.8228 |
1.1027 |
3.3127 |
4.4402 |
| 7.6833 |
6.9883 |
6.9883 |
1.8069 |
1.8069 |
3.6521 |
3.6521 |
4.5819 |
4.5819 |
| H8 |
5.6532 |
2.0459 |
1.1027 |
6.8228 |
4.4402 |
3.3127 |
7.6833 |
| 1.8069 |
1.8069 |
6.9883 |
6.9883 |
4.5819 |
4.5819 |
3.6521 |
3.6521 |
| H9 |
4.9763 |
2.1094 |
1.1119 |
6.2927 |
4.0722 |
2.6787 |
6.9883 |
1.8069 |
| 1.8076 |
6.4733 |
6.7209 |
4.2472 |
4.6146 |
2.4711 |
3.0597 |
| H10 |
4.9763 |
2.1094 |
1.1119 |
6.2927 |
4.0722 |
2.6787 |
6.9883 |
1.8069 |
1.8076 |
| 6.7209 |
6.4733 |
4.6146 |
4.2472 |
3.0597 |
2.4711 |
| H11 |
2.1094 |
4.9763 |
6.2927 |
1.1119 |
2.6787 |
4.0722 |
1.8069 |
6.9883 |
6.4733 |
6.7209 |
| 1.8076 |
2.4711 |
3.0597 |
4.2472 |
4.6146 |
| H12 |
2.1094 |
4.9763 |
6.2927 |
1.1119 |
2.6787 |
4.0722 |
1.8069 |
6.9883 |
6.7209 |
6.4733 |
1.8076 |
| 3.0597 |
2.4711 |
4.6146 |
4.2472 |
| H13 |
2.1036 |
2.6491 |
3.9974 |
2.6619 |
1.1119 |
2.1799 |
3.6521 |
4.5819 |
4.2472 |
4.6146 |
2.4711 |
3.0597 |
| 1.8010 |
2.5274 |
3.1034 |
| H14 |
2.1036 |
2.6491 |
3.9974 |
2.6619 |
1.1119 |
2.1799 |
3.6521 |
4.5819 |
4.6146 |
4.2472 |
3.0597 |
2.4711 |
1.8010 |
| 3.1034 |
2.5274 |
| H15 |
2.6491 |
2.1036 |
2.6619 |
3.9974 |
2.1799 |
1.1119 |
4.5819 |
3.6521 |
2.4711 |
3.0597 |
4.2472 |
4.6146 |
2.5274 |
3.1034 |
| 1.8010 |
| H16 |
2.6491 |
2.1036 |
2.6619 |
3.9974 |
2.1799 |
1.1119 |
4.5819 |
3.6521 |
3.0597 |
2.4711 |
4.6146 |
4.2472 |
3.1034 |
2.5274 |
1.8010 |
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Maximum atom distance is 7.6833Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
C6 |
107.451 |
|
O2 |
C6 |
C5 |
107.451 |
|
C3 |
O2 |
C6 |
112.327 |
|
C4 |
O1 |
C5 |
112.327 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H7 |
106.789 |
|
O1 |
C4 |
H11 |
111.273 |
|
O1 |
C4 |
H12 |
111.273 |
|
O1 |
C5 |
H13 |
110.540 |
|
O1 |
C5 |
H14 |
110.540 |
|
O2 |
C3 |
H8 |
106.789 |
|
O2 |
C3 |
H9 |
111.273 |
|
O2 |
C3 |
H10 |
111.273 |
|
O2 |
C6 |
H15 |
110.540 |
|
O2 |
C6 |
H16 |
110.540 |
|
C5 |
C6 |
H15 |
110.080 |
|
C5 |
C6 |
H16 |
110.080 |
|
C6 |
C5 |
H13 |
110.080 |
|
C6 |
C5 |
H14 |
110.080 |
|
H7 |
C4 |
H11 |
109.357 |
|
H7 |
C4 |
H12 |
109.357 |
|
H8 |
C3 |
H9 |
109.357 |
|
H8 |
C3 |
H10 |
109.357 |
|
H9 |
C3 |
H10 |
108.751 |
|
H11 |
C4 |
H12 |
108.751 |
|
H13 |
C5 |
H14 |
108.157 |
|
H15 |
C6 |
H16 |
108.157 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.