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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 C3H8O2 (Methane, dimethoxy-)
1A C2
1910171554
InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 INChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9149 |
|
0.9014 |
0.1567 |
0.0000 |
| H2 |
-0.7161 |
0.5475 |
1.5415 |
|
1.3961 |
0.9695 |
0.5475 |
| H3 |
0.7161 |
-0.5475 |
1.5415 |
|
1.6414 |
-0.4415 |
-0.5475 |
| O4 |
0.7744 |
0.8795 |
0.1525 |
|
0.2829 |
-0.7368 |
0.8795 |
| O5 |
-0.7744 |
-0.8795 |
0.1525 |
|
0.0177 |
0.7891 |
-0.8795 |
| C6 |
0.0000 |
1.8346 |
-0.5497 |
|
-0.5415 |
-0.0941 |
1.8346 |
| C7 |
0.0000 |
-1.8346 |
-0.5497 |
|
-0.5415 |
-0.0941 |
-1.8346 |
| H8 |
0.6956 |
2.4544 |
-1.1161 |
|
-0.9805 |
-0.8764 |
2.4544 |
| H9 |
-0.6956 |
-2.4544 |
-1.1161 |
|
-1.2187 |
0.4942 |
-2.4544 |
| H10 |
-0.7043 |
1.3553 |
-1.2378 |
|
-1.3401 |
0.4819 |
1.3553 |
| H11 |
-0.5637 |
2.4732 |
0.1454 |
|
0.0467 |
0.5802 |
2.4732 |
| H12 |
0.7043 |
-1.3553 |
-1.2378 |
|
-1.0989 |
-0.9058 |
-1.3553 |
| H13 |
0.5637 |
-2.4732 |
0.1454 |
|
0.2398 |
-0.5304 |
-2.4732 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0978 |
1.0978 |
1.3980 |
1.3980 |
2.3475 |
2.3475 |
3.2608 |
3.2608 |
2.6396 |
2.6508 |
2.6396 |
2.6508 |
| H2 |
1.0978 |
| 1.8029 |
2.0642 |
1.9923 |
2.5578 |
3.2497 |
3.5626 |
4.0094 |
2.8944 |
2.3834 |
3.6556 |
3.5654 |
| H3 |
1.0978 |
1.8029 |
| 1.9923 |
2.0642 |
3.2497 |
2.5578 |
4.0094 |
3.5626 |
3.6556 |
3.5654 |
2.8944 |
2.3834 |
| O4 |
1.3980 |
2.0642 |
1.9923 |
| 2.3437 |
1.4160 |
2.9085 |
2.0238 |
3.8582 |
2.0847 |
2.0809 |
2.6330 |
3.3594 |
| O5 |
1.3980 |
1.9923 |
2.0642 |
2.3437 |
| 2.9085 |
1.4160 |
3.8582 |
2.0238 |
2.6330 |
3.3594 |
2.0847 |
2.0809 |
| C6 |
2.3475 |
2.5578 |
3.2497 |
1.4160 |
2.9085 |
| 3.6693 |
1.0903 |
4.3819 |
1.0951 |
1.0994 |
3.3385 |
4.3998 |
| C7 |
2.3475 |
3.2497 |
2.5578 |
2.9085 |
1.4160 |
3.6693 |
| 4.3819 |
1.0903 |
3.3385 |
4.3998 |
1.0951 |
1.0994 |
| H8 |
3.2608 |
3.5626 |
4.0094 |
2.0238 |
3.8582 |
1.0903 |
4.3819 |
| 5.1021 |
1.7839 |
1.7825 |
3.8117 |
5.0883 |
| H9 |
3.2608 |
4.0094 |
3.5626 |
3.8582 |
2.0238 |
4.3819 |
1.0903 |
5.1021 |
| 3.8117 |
5.0883 |
1.7839 |
1.7825 |
| H10 |
2.6396 |
2.8944 |
3.6556 |
2.0847 |
2.6330 |
1.0951 |
3.3385 |
1.7839 |
3.8117 |
| 1.7840 |
3.0548 |
4.2636 |
| H11 |
2.6508 |
2.3834 |
3.5654 |
2.0809 |
3.3594 |
1.0994 |
4.3998 |
1.7825 |
5.0883 |
1.7840 |
| 4.2636 |
5.0733 |
| H12 |
2.6396 |
3.6556 |
2.8944 |
2.6330 |
2.0847 |
3.3385 |
1.0951 |
3.8117 |
1.7839 |
3.0548 |
4.2636 |
| 1.7840 |
| H13 |
2.6508 |
3.5654 |
2.3834 |
3.3594 |
2.0809 |
4.3998 |
1.0994 |
5.0883 |
1.7825 |
4.2636 |
5.0733 |
1.7840 |
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Maximum atom distance is 5.1021Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C6 |
113.071 |
|
C1 |
O5 |
C7 |
113.071 |
|
O4 |
C1 |
O5 |
113.905 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
110.394 |
|
H2 |
C1 |
O4 |
111.026 |
|
H2 |
C1 |
O5 |
105.291 |
|
H3 |
C1 |
O4 |
105.291 |
|
H3 |
C1 |
O5 |
111.026 |
|
O4 |
C6 |
H8 |
106.988 |
|
O4 |
C6 |
H10 |
111.598 |
|
O4 |
C6 |
H11 |
111.018 |
|
O5 |
C7 |
H9 |
106.988 |
|
O5 |
C7 |
H12 |
111.598 |
|
O5 |
C7 |
H13 |
111.018 |
|
H8 |
C6 |
H10 |
109.425 |
|
H8 |
C6 |
H11 |
108.988 |
|
H9 |
C7 |
H12 |
109.425 |
|
H9 |
C7 |
H13 |
108.988 |
|
H10 |
C6 |
H11 |
108.773 |
|
H12 |
C7 |
H13 |
108.773 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.