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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
HF/3-21G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9789 |
|
0.9652 |
0.1635 |
0.0000 |
H2 |
-0.7103 |
0.5344 |
1.5932 |
|
1.4522 |
0.9665 |
0.5344 |
H3 |
0.7103 |
-0.5344 |
1.5932 |
|
1.6895 |
-0.4342 |
-0.5344 |
O4 |
0.7721 |
0.8875 |
0.1917 |
|
0.3180 |
-0.7292 |
0.8875 |
O5 |
-0.7721 |
-0.8875 |
0.1917 |
|
0.0600 |
0.7933 |
-0.8875 |
C6 |
0.0000 |
1.8070 |
-0.6068 |
|
-0.5983 |
-0.1014 |
1.8070 |
C7 |
0.0000 |
-1.8070 |
-0.6068 |
|
-0.5983 |
-0.1014 |
-1.8070 |
H8 |
0.7074 |
2.3921 |
-1.1730 |
|
-1.0384 |
-0.8934 |
2.3921 |
H9 |
-0.7074 |
-2.3921 |
-1.1730 |
|
-1.2747 |
0.5015 |
-2.3921 |
H10 |
-0.6630 |
1.2755 |
-1.2747 |
|
-1.3675 |
0.4408 |
1.2755 |
H11 |
-0.5898 |
2.4633 |
0.0251 |
|
-0.0738 |
0.5857 |
2.4633 |
H12 |
0.6630 |
-1.2755 |
-1.2747 |
|
-1.1460 |
-0.8666 |
-1.2755 |
H13 |
0.5898 |
-2.4633 |
0.0251 |
|
0.1233 |
-0.5774 |
-2.4633 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.0805 |
1.0805 |
1.4154 |
1.4154 |
2.4041 |
2.4041 |
3.2944 |
3.2944 |
2.6731 |
2.7065 |
2.6731 |
2.7065 |
H2 |
1.0805 |
| 1.7779 |
2.0704 |
1.9975 |
2.6390 |
3.2904 |
3.6211 |
4.0270 |
2.9624 |
2.4887 |
3.6588 |
3.6243 |
H3 |
1.0805 |
1.7779 |
| 1.9975 |
2.0704 |
3.2904 |
2.6390 |
4.0270 |
3.6211 |
3.6588 |
3.6243 |
2.9624 |
2.4887 |
O4 |
1.4154 |
2.0704 |
1.9975 |
| 2.3526 |
1.4420 |
2.9144 |
2.0323 |
3.8479 |
2.0881 |
2.0894 |
2.6155 |
3.3598 |
O5 |
1.4154 |
1.9975 |
2.0704 |
2.3526 |
| 2.9144 |
1.4420 |
3.8479 |
2.0323 |
2.6155 |
3.3598 |
2.0881 |
2.0894 |
C6 |
2.4041 |
2.6390 |
3.2904 |
1.4420 |
2.9144 |
| 3.6139 |
1.0786 |
4.2957 |
1.0807 |
1.0854 |
3.2229 |
4.3569 |
C7 |
2.4041 |
3.2904 |
2.6390 |
2.9144 |
1.4420 |
3.6139 |
| 4.2957 |
1.0786 |
3.2229 |
4.3569 |
1.0807 |
1.0854 |
H8 |
3.2944 |
3.6211 |
4.0270 |
2.0323 |
3.8479 |
1.0786 |
4.2957 |
| 4.9890 |
1.7706 |
1.7673 |
3.6693 |
5.0024 |
H9 |
3.2944 |
4.0270 |
3.6211 |
3.8479 |
2.0323 |
4.2957 |
1.0786 |
4.9890 |
| 3.6693 |
5.0024 |
1.7706 |
1.7673 |
H10 |
2.6731 |
2.9624 |
3.6588 |
2.0881 |
2.6155 |
1.0807 |
3.2229 |
1.7706 |
3.6693 |
| 1.7622 |
2.8751 |
4.1518 |
H11 |
2.7065 |
2.4887 |
3.6243 |
2.0894 |
3.3598 |
1.0854 |
4.3569 |
1.7673 |
5.0024 |
1.7622 |
| 4.1518 |
5.0658 |
H12 |
2.6731 |
3.6588 |
2.9624 |
2.6155 |
2.0881 |
3.2229 |
1.0807 |
3.6693 |
1.7706 |
2.8751 |
4.1518 |
| 1.7622 |
H13 |
2.7065 |
3.6243 |
2.4887 |
3.3598 |
2.0894 |
4.3569 |
1.0854 |
5.0024 |
1.7673 |
4.1518 |
5.0658 |
1.7622 |
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Maximum atom distance is 5.0658Å
between atoms H11 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C6 |
114.566 |
|
C1 |
O5 |
C7 |
114.566 |
O4 |
C1 |
O5 |
112.415 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
110.710 |
|
H2 |
C1 |
O4 |
111.388 |
H2 |
C1 |
O5 |
105.527 |
|
H3 |
C1 |
O4 |
105.527 |
H3 |
C1 |
O5 |
111.388 |
|
O4 |
C6 |
H8 |
106.586 |
O4 |
C6 |
H10 |
110.923 |
|
O4 |
C6 |
H11 |
110.742 |
O5 |
C7 |
H9 |
106.586 |
|
O5 |
C7 |
H12 |
110.923 |
O5 |
C7 |
H13 |
110.742 |
|
H8 |
C6 |
H10 |
110.165 |
H8 |
C6 |
H11 |
109.513 |
|
H9 |
C7 |
H12 |
110.165 |
H9 |
C7 |
H13 |
109.513 |
|
H10 |
C6 |
H11 |
108.889 |
H12 |
C7 |
H13 |
108.889 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.