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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 C3H8O2 (Methane, dimethoxy-)
1A C2
1910171554
InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 INChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9271 |
|
0.9140 |
0.1552 |
-0.0000 |
H2 |
-0.7278 |
0.5475 |
1.5563 |
|
1.4126 |
0.9780 |
0.5475 |
H3 |
0.7278 |
-0.5475 |
1.5563 |
|
1.6562 |
-0.4570 |
-0.5475 |
O4 |
0.7867 |
0.8933 |
0.1565 |
|
0.2859 |
-0.7494 |
0.8933 |
O5 |
-0.7867 |
-0.8933 |
0.1565 |
|
0.0226 |
0.8017 |
-0.8933 |
C6 |
0.0000 |
1.8579 |
-0.5581 |
|
-0.5502 |
-0.0934 |
1.8579 |
C7 |
0.0000 |
-1.8579 |
-0.5581 |
|
-0.5502 |
-0.0934 |
-1.8579 |
H8 |
0.7046 |
2.4850 |
-1.1220 |
|
-0.9882 |
-0.8824 |
2.4850 |
H9 |
-0.7046 |
-2.4850 |
-1.1220 |
|
-1.2241 |
0.5069 |
-2.4850 |
H10 |
-0.7035 |
1.3736 |
-1.2565 |
|
-1.3566 |
0.4833 |
1.3736 |
H11 |
-0.5778 |
2.4977 |
0.1380 |
|
0.0394 |
0.5927 |
2.4977 |
H12 |
0.7035 |
-1.3736 |
-1.2565 |
|
-1.1211 |
-0.9039 |
-1.3736 |
H13 |
0.5778 |
-2.4977 |
0.1380 |
|
0.2328 |
-0.5466 |
-2.4977 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.1069 |
1.1069 |
1.4179 |
1.4179 |
2.3785 |
2.3785 |
3.2970 |
3.2970 |
2.6739 |
2.6823 |
2.6739 |
2.6823 |
H2 |
1.1069 |
| 1.8214 |
2.0911 |
2.0097 |
2.5918 |
3.2842 |
3.6026 |
4.0459 |
2.9318 |
2.4161 |
3.6948 |
3.6040 |
H3 |
1.1069 |
1.8214 |
| 2.0097 |
2.0911 |
3.2842 |
2.5918 |
4.0459 |
3.6026 |
3.6948 |
3.6040 |
2.9318 |
2.4161 |
O4 |
1.4179 |
2.0911 |
2.0097 |
| 2.3805 |
1.4352 |
2.9493 |
2.0432 |
3.9078 |
2.1090 |
2.1063 |
2.6725 |
3.3974 |
O5 |
1.4179 |
2.0097 |
2.0911 |
2.3805 |
| 2.9493 |
1.4352 |
3.9078 |
2.0432 |
2.6725 |
3.3974 |
2.1090 |
2.1063 |
C6 |
2.3785 |
2.5918 |
3.2842 |
1.4352 |
2.9493 |
| 3.7158 |
1.0989 |
4.4356 |
1.1033 |
1.1081 |
3.3801 |
4.4485 |
C7 |
2.3785 |
3.2842 |
2.5918 |
2.9493 |
1.4352 |
3.7158 |
| 4.4356 |
1.0989 |
3.3801 |
4.4485 |
1.1033 |
1.1081 |
H8 |
3.2970 |
3.6026 |
4.0459 |
2.0432 |
3.9078 |
1.0989 |
4.4356 |
| 5.1659 |
1.7989 |
1.7978 |
3.8609 |
5.1411 |
H9 |
3.2970 |
4.0459 |
3.6026 |
3.9078 |
2.0432 |
4.4356 |
1.0989 |
5.1659 |
| 3.8609 |
5.1411 |
1.7989 |
1.7978 |
H10 |
2.6739 |
2.9318 |
3.6948 |
2.1090 |
2.6725 |
1.1033 |
3.3801 |
1.7989 |
3.8609 |
| 1.7956 |
3.0866 |
4.3097 |
H11 |
2.6823 |
2.4161 |
3.6040 |
2.1063 |
3.3974 |
1.1081 |
4.4485 |
1.7978 |
5.1411 |
1.7956 |
| 4.3097 |
5.1273 |
H12 |
2.6739 |
3.6948 |
2.9318 |
2.6725 |
2.1090 |
3.3801 |
1.1033 |
3.8609 |
1.7989 |
3.0866 |
4.3097 |
| 1.7956 |
H13 |
2.6823 |
3.6040 |
2.4161 |
3.3974 |
2.1063 |
4.4485 |
1.1081 |
5.1411 |
1.7978 |
4.3097 |
5.1273 |
1.7956 |
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Maximum atom distance is 5.1659Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C6 |
112.948 |
|
C1 |
O5 |
C7 |
112.948 |
O4 |
C1 |
O5 |
114.160 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
110.715 |
|
H2 |
C1 |
O4 |
111.230 |
H2 |
C1 |
O5 |
104.818 |
|
H3 |
C1 |
O4 |
104.818 |
H3 |
C1 |
O5 |
111.230 |
|
O4 |
C6 |
H8 |
106.712 |
O4 |
C6 |
H10 |
111.695 |
|
O4 |
C6 |
H11 |
111.169 |
O5 |
C7 |
H9 |
106.712 |
|
O5 |
C7 |
H12 |
111.695 |
O5 |
C7 |
H13 |
111.169 |
|
H8 |
C6 |
H10 |
109.542 |
H8 |
C6 |
H11 |
109.097 |
|
H9 |
C7 |
H12 |
109.542 |
H9 |
C7 |
H13 |
109.097 |
|
H10 |
C6 |
H11 |
108.581 |
H12 |
C7 |
H13 |
108.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.