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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
HF/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9285 |
|
0.0000 |
0.9285 |
0.0000 |
| H2 |
-0.7101 |
0.5330 |
1.5513 |
|
0.4069 |
1.5513 |
-0.7891 |
| H3 |
0.7101 |
-0.5330 |
1.5513 |
|
-0.4069 |
1.5513 |
0.7891 |
| O4 |
0.7478 |
0.8805 |
0.1713 |
|
0.9931 |
0.1713 |
0.5902 |
| O5 |
-0.7478 |
-0.8805 |
0.1713 |
|
-0.9931 |
0.1713 |
-0.5902 |
| C6 |
0.0000 |
1.8044 |
-0.5688 |
|
1.7790 |
-0.5688 |
-0.3014 |
| C7 |
0.0000 |
-1.8044 |
-0.5688 |
|
-1.7790 |
-0.5688 |
0.3014 |
| H8 |
0.7031 |
2.4562 |
-1.0678 |
|
2.5391 |
-1.0678 |
0.2830 |
| H9 |
-0.7031 |
-2.4562 |
-1.0678 |
|
-2.5391 |
-1.0678 |
-0.2830 |
| H10 |
-0.6220 |
1.3138 |
-1.3084 |
|
1.1915 |
-1.3084 |
-0.8327 |
| H11 |
-0.6350 |
2.4013 |
0.0820 |
|
2.2615 |
0.0820 |
-1.0272 |
| H12 |
0.6220 |
-1.3138 |
-1.3084 |
|
-1.1915 |
-1.3084 |
0.8327 |
| H13 |
0.6350 |
-2.4013 |
0.0820 |
|
-2.2615 |
0.0820 |
1.0272 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0845 |
1.0845 |
1.3813 |
1.3813 |
2.3447 |
2.3447 |
3.2423 |
3.2423 |
2.6677 |
2.6241 |
2.6677 |
2.6241 |
| H2 |
1.0845 |
| 1.7757 |
2.0373 |
1.9758 |
2.5720 |
3.2345 |
3.5433 |
3.9743 |
2.9656 |
2.3780 |
3.6555 |
3.5465 |
| H3 |
1.0845 |
1.7757 |
| 1.9758 |
2.0373 |
3.2345 |
2.5720 |
3.9743 |
3.5433 |
3.6555 |
3.5465 |
2.9656 |
2.3780 |
| O4 |
1.3813 |
2.0373 |
1.9758 |
| 2.3104 |
1.4001 |
2.8837 |
2.0050 |
3.8437 |
2.0623 |
2.0574 |
2.6496 |
3.2850 |
| O5 |
1.3813 |
1.9758 |
2.0373 |
2.3104 |
| 2.8837 |
1.4001 |
3.8437 |
2.0050 |
2.6496 |
3.2850 |
2.0623 |
2.0574 |
| C6 |
2.3447 |
2.5720 |
3.2345 |
1.4001 |
2.8837 |
| 3.6088 |
1.0809 |
4.3469 |
1.0837 |
1.0877 |
3.2645 |
4.3029 |
| C7 |
2.3447 |
3.2345 |
2.5720 |
2.8837 |
1.4001 |
3.6088 |
| 4.3469 |
1.0809 |
3.2645 |
4.3029 |
1.0837 |
1.0877 |
| H8 |
3.2423 |
3.5433 |
3.9743 |
2.0050 |
3.8437 |
1.0809 |
4.3469 |
| 5.1097 |
1.7660 |
1.7651 |
3.7786 |
4.9922 |
| H9 |
3.2423 |
3.9743 |
3.5433 |
3.8437 |
2.0050 |
4.3469 |
1.0809 |
5.1097 |
| 3.7786 |
4.9922 |
1.7660 |
1.7651 |
| H10 |
2.6677 |
2.9656 |
3.6555 |
2.0623 |
2.6496 |
1.0837 |
3.2645 |
1.7660 |
3.7786 |
| 1.7652 |
2.9072 |
4.1612 |
| H11 |
2.6241 |
2.3780 |
3.5465 |
2.0574 |
3.2850 |
1.0877 |
4.3029 |
1.7651 |
4.9922 |
1.7652 |
| 4.1612 |
4.9677 |
| H12 |
2.6677 |
3.6555 |
2.9656 |
2.6496 |
2.0623 |
3.2645 |
1.0837 |
3.7786 |
1.7660 |
2.9072 |
4.1612 |
| 1.7652 |
| H13 |
2.6241 |
3.5465 |
2.3780 |
3.2850 |
2.0574 |
4.3029 |
1.0877 |
4.9922 |
1.7651 |
4.1612 |
4.9677 |
1.7652 |
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Maximum atom distance is 5.1097Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C6 |
114.913 |
|
C1 |
O5 |
C7 |
114.913 |
|
O4 |
C1 |
O5 |
113.512 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
109.906 |
|
H2 |
C1 |
O4 |
110.853 |
|
H2 |
C1 |
O5 |
105.881 |
|
H3 |
C1 |
O4 |
105.881 |
|
H3 |
C1 |
O5 |
110.853 |
|
O4 |
C6 |
H8 |
107.127 |
|
O4 |
C6 |
H10 |
111.626 |
|
O4 |
C6 |
H11 |
110.956 |
|
O5 |
C7 |
H9 |
107.127 |
|
O5 |
C7 |
H12 |
111.626 |
|
O5 |
C7 |
H13 |
110.956 |
|
H8 |
C6 |
H10 |
109.345 |
|
H8 |
C6 |
H11 |
108.970 |
|
H9 |
C7 |
H12 |
109.345 |
|
H9 |
C7 |
H13 |
108.970 |
|
H10 |
C6 |
H11 |
108.765 |
|
H12 |
C7 |
H13 |
108.765 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.