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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-)
1A1 C2V
1910171554
InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 INChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3324 |
|
0.3324 |
0.0000 |
0.0000 |
| H2 |
-0.9179 |
0.0000 |
1.0060 |
|
1.0060 |
-0.9179 |
0.0000 |
| H3 |
0.9179 |
0.0000 |
1.0060 |
|
1.0060 |
0.9179 |
0.0000 |
| O4 |
0.0000 |
1.1578 |
-0.6033 |
|
-0.6033 |
0.0000 |
1.1578 |
| O5 |
0.0000 |
-1.1578 |
-0.6033 |
|
-0.6033 |
0.0000 |
-1.1578 |
| C6 |
0.0000 |
2.3820 |
0.2462 |
|
0.2462 |
0.0000 |
2.3820 |
| C7 |
0.0000 |
-2.3820 |
0.2462 |
|
0.2462 |
0.0000 |
-2.3820 |
| H8 |
0.0000 |
3.2451 |
-0.4580 |
|
-0.4580 |
0.0000 |
3.2451 |
| H9 |
0.0000 |
-3.2451 |
-0.4580 |
|
-0.4580 |
0.0000 |
-3.2451 |
| H10 |
-0.9075 |
2.4513 |
0.9019 |
|
0.9019 |
-0.9075 |
2.4513 |
| H11 |
0.9075 |
2.4513 |
0.9019 |
|
0.9019 |
0.9075 |
2.4513 |
| H12 |
0.9075 |
-2.4513 |
0.9019 |
|
0.9019 |
0.9075 |
-2.4513 |
| H13 |
-0.9075 |
-2.4513 |
0.9019 |
|
0.9019 |
-0.9075 |
-2.4513 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.1385 |
1.1385 |
1.4886 |
1.4886 |
2.3836 |
2.3836 |
3.3400 |
3.3400 |
2.6752 |
2.6752 |
2.6752 |
2.6752 |
| H2 |
1.1385 |
| 1.8358 |
2.1847 |
2.1847 |
2.6634 |
2.6634 |
3.6765 |
3.6765 |
2.4535 |
3.0581 |
3.0581 |
2.4535 |
| H3 |
1.1385 |
1.8358 |
| 2.1847 |
2.1847 |
2.6634 |
2.6634 |
3.6765 |
3.6765 |
3.0581 |
2.4535 |
2.4535 |
3.0581 |
| O4 |
1.4886 |
2.1847 |
2.1847 |
| 2.3156 |
1.4901 |
3.6403 |
2.0924 |
4.4053 |
2.1823 |
2.1823 |
4.0143 |
4.0143 |
| O5 |
1.4886 |
2.1847 |
2.1847 |
2.3156 |
| 3.6403 |
1.4901 |
4.4053 |
2.0924 |
4.0143 |
4.0143 |
2.1823 |
2.1823 |
| C6 |
2.3836 |
2.6634 |
2.6634 |
1.4901 |
3.6403 |
| 4.7640 |
1.1139 |
5.6710 |
1.1217 |
1.1217 |
4.9613 |
4.9613 |
| C7 |
2.3836 |
2.6634 |
2.6634 |
3.6403 |
1.4901 |
4.7640 |
| 5.6710 |
1.1139 |
4.9613 |
4.9613 |
1.1217 |
1.1217 |
| H8 |
3.3400 |
3.6765 |
3.6765 |
2.0924 |
4.4053 |
1.1139 |
5.6710 |
| 6.4902 |
1.8174 |
1.8174 |
5.9264 |
5.9264 |
| H9 |
3.3400 |
3.6765 |
3.6765 |
4.4053 |
2.0924 |
5.6710 |
1.1139 |
6.4902 |
| 5.9264 |
5.9264 |
1.8174 |
1.8174 |
| H10 |
2.6752 |
2.4535 |
3.0581 |
2.1823 |
4.0143 |
1.1217 |
4.9613 |
1.8174 |
5.9264 |
| 1.8150 |
5.2278 |
4.9026 |
| H11 |
2.6752 |
3.0581 |
2.4535 |
2.1823 |
4.0143 |
1.1217 |
4.9613 |
1.8174 |
5.9264 |
1.8150 |
| 4.9026 |
5.2278 |
| H12 |
2.6752 |
3.0581 |
2.4535 |
4.0143 |
2.1823 |
4.9613 |
1.1217 |
5.9264 |
1.8174 |
5.2278 |
4.9026 |
| 1.8150 |
| H13 |
2.6752 |
2.4535 |
3.0581 |
4.0143 |
2.1823 |
4.9613 |
1.1217 |
5.9264 |
1.8174 |
4.9026 |
5.2278 |
1.8150 |
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Maximum atom distance is 6.4902Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C6 |
106.298 |
|
C1 |
O5 |
C7 |
106.298 |
|
O4 |
C1 |
O5 |
102.109 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
107.457 |
|
H2 |
C1 |
O4 |
111.831 |
|
H2 |
C1 |
O5 |
111.831 |
|
H3 |
C1 |
O4 |
111.831 |
|
H3 |
C1 |
O5 |
111.831 |
|
O4 |
C6 |
H8 |
106.032 |
|
O4 |
C6 |
H10 |
112.579 |
|
O4 |
C6 |
H11 |
112.579 |
|
O5 |
C7 |
H9 |
106.032 |
|
O5 |
C7 |
H12 |
112.579 |
|
O5 |
C7 |
H13 |
112.579 |
|
H8 |
C6 |
H10 |
108.764 |
|
H8 |
C6 |
H11 |
108.764 |
|
H9 |
C7 |
H12 |
108.764 |
|
H9 |
C7 |
H13 |
108.764 |
|
H10 |
C6 |
H11 |
108.002 |
|
H12 |
C7 |
H13 |
108.002 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.