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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 C4H10O2 (1,1-Dimethoxyethane)
1A' CS
1910171554
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 INChIKey=SPEUIVXLLWOEMJ-UHFFFAOYSA-N
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4873 |
-0.4349 |
1.1036 |
|
0.0935 |
-0.6464 |
1.1036 |
| O2 |
-0.4873 |
-0.4349 |
-1.1036 |
|
0.0935 |
-0.6464 |
-1.1036 |
| C3 |
-0.4873 |
0.3398 |
2.2622 |
|
-0.5524 |
-0.2186 |
2.2622 |
| C4 |
-0.4873 |
0.3398 |
-2.2622 |
|
-0.5524 |
-0.2186 |
-2.2622 |
| C5 |
0.1459 |
0.1163 |
0.0000 |
|
-0.0163 |
0.1858 |
-0.0000 |
| C6 |
1.6298 |
-0.2189 |
0.0000 |
|
1.0825 |
1.2378 |
-0.0000 |
| H7 |
0.5154 |
0.5075 |
2.6474 |
|
-0.1385 |
0.7099 |
2.6474 |
| H8 |
0.5154 |
0.5075 |
-2.6474 |
|
-0.1385 |
0.7099 |
-2.6474 |
| H9 |
-1.0546 |
-0.2023 |
3.0052 |
|
-0.4137 |
-0.9910 |
3.0052 |
| H10 |
-1.0546 |
-0.2023 |
-3.0052 |
|
-0.4137 |
-0.9910 |
-3.0052 |
| H11 |
-0.9606 |
1.3049 |
2.0942 |
|
-1.6184 |
-0.0802 |
2.0942 |
| H12 |
-0.9606 |
1.3049 |
-2.0942 |
|
-1.6184 |
-0.0802 |
-2.0942 |
| H13 |
-0.0005 |
1.1982 |
0.0000 |
|
-0.9992 |
0.6613 |
-0.0000 |
| H14 |
1.7458 |
-1.2959 |
0.0000 |
|
2.0445 |
0.7397 |
-0.0000 |
| H15 |
2.1225 |
0.1873 |
-0.8770 |
|
1.0160 |
1.8729 |
-0.8770 |
| H16 |
2.1225 |
0.1873 |
0.8770 |
|
1.0160 |
1.8729 |
0.8770 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.2072 |
1.3937 |
3.4538 |
1.3866 |
2.3972 |
2.0680 |
3.9954 |
1.9980 |
4.1543 |
2.0572 |
3.6710 |
2.0303 |
2.6355 |
3.3348 |
2.6925 |
| O2 |
2.2072 |
| 3.4538 |
1.3937 |
1.3866 |
2.3972 |
3.9954 |
2.0680 |
4.1543 |
1.9980 |
3.6710 |
2.0572 |
2.0303 |
2.6355 |
2.6925 |
3.3348 |
| C3 |
1.3937 |
3.4538 |
| 4.5244 |
2.3598 |
3.1483 |
1.0871 |
5.0137 |
1.0806 |
5.3255 |
1.0880 |
4.4870 |
2.4681 |
3.5749 |
4.0852 |
2.9586 |
| C4 |
3.4538 |
1.3937 |
4.5244 |
| 2.3598 |
3.1483 |
5.0137 |
1.0871 |
5.3255 |
1.0806 |
4.4870 |
1.0880 |
2.4681 |
3.5749 |
2.9586 |
4.0852 |
| C5 |
1.3866 |
1.3866 |
2.3598 |
2.3598 |
|
1.5212 |
2.7015 |
2.7015 |
3.2518 |
3.2518 |
2.6500 |
2.6500 |
1.0918 |
2.1340 |
2.1636 |
2.1636 |
| C6 |
2.3972 |
2.3972 |
3.1483 |
3.1483 |
1.5212 |
| 2.9628 |
2.9628 |
4.0296 |
4.0296 |
3.6630 |
3.6630 |
2.1600 |
1.0833 |
1.0848 |
1.0848 |
| H7 |
2.0680 |
3.9954 |
1.0871 |
5.0137 |
2.7015 |
2.9628 |
| 5.2947 |
1.7597 |
5.9093 |
1.7665 |
5.0295 |
2.7842 |
3.4314 |
3.8867 |
2.4124 |
| H8 |
3.9954 |
2.0680 |
5.0137 |
1.0871 |
2.7015 |
2.9628 |
5.2947 |
| 5.9093 |
1.7597 |
5.0295 |
1.7665 |
2.7842 |
3.4314 |
2.4124 |
3.8867 |
| H9 |
1.9980 |
4.1543 |
1.0806 |
5.3255 |
3.2518 |
4.0296 |
1.7597 |
5.9093 |
| 6.0104 |
1.7637 |
5.3183 |
3.4791 |
4.2508 |
5.0316 |
3.8439 |
| H10 |
4.1543 |
1.9980 |
5.3255 |
1.0806 |
3.2518 |
4.0296 |
5.9093 |
1.7597 |
6.0104 |
| 5.3183 |
1.7637 |
3.4791 |
4.2508 |
3.8439 |
5.0316 |
| H11 |
2.0572 |
3.6710 |
1.0880 |
4.4870 |
2.6500 |
3.6630 |
1.7665 |
5.0295 |
1.7637 |
5.3183 |
| 4.1883 |
2.3063 |
4.2982 |
4.4252 |
3.4980 |
| H12 |
3.6710 |
2.0572 |
4.4870 |
1.0880 |
2.6500 |
3.6630 |
5.0295 |
1.7665 |
5.3183 |
1.7637 |
4.1883 |
| 2.3063 |
4.2982 |
3.4980 |
4.4252 |
| H13 |
2.0303 |
2.0303 |
2.4681 |
2.4681 |
1.0918 |
2.1600 |
2.7842 |
2.7842 |
3.4791 |
3.4791 |
2.3063 |
2.3063 |
| 3.0447 |
2.5096 |
2.5096 |
| H14 |
2.6355 |
2.6355 |
3.5749 |
3.5749 |
2.1340 |
1.0833 |
3.4314 |
3.4314 |
4.2508 |
4.2508 |
4.2982 |
4.2982 |
3.0447 |
| 1.7638 |
1.7638 |
| H15 |
3.3348 |
2.6925 |
4.0852 |
2.9586 |
2.1636 |
1.0848 |
3.8867 |
2.4124 |
5.0316 |
3.8439 |
4.4252 |
3.4980 |
2.5096 |
1.7638 |
| 1.7539 |
| H16 |
2.6925 |
3.3348 |
2.9586 |
4.0852 |
2.1636 |
1.0848 |
2.4124 |
3.8867 |
3.8439 |
5.0316 |
3.4980 |
4.4252 |
2.5096 |
1.7638 |
1.7539 |
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Maximum atom distance is 6.0104Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
105.481 |
|
O1 |
C5 |
C6 |
110.969 |
|
O2 |
C5 |
C6 |
110.969 |
|
C3 |
O1 |
C5 |
116.148 |
|
C4 |
O2 |
C5 |
116.148 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
112.349 |
|
O1 |
C3 |
H9 |
107.020 |
|
O1 |
C3 |
H11 |
111.387 |
|
O1 |
C5 |
H13 |
109.431 |
|
O2 |
C4 |
H8 |
112.349 |
|
O2 |
C4 |
H10 |
107.020 |
|
O2 |
C4 |
H12 |
111.387 |
|
O2 |
C5 |
H13 |
109.431 |
|
C5 |
C6 |
H14 |
108.875 |
|
C5 |
C6 |
H15 |
111.134 |
|
C5 |
C6 |
H16 |
111.134 |
|
C6 |
C5 |
H13 |
110.432 |
|
H7 |
C3 |
H9 |
108.541 |
|
H7 |
C3 |
H11 |
108.612 |
|
H8 |
C4 |
H10 |
108.541 |
|
H8 |
C4 |
H12 |
108.612 |
|
H9 |
C3 |
H11 |
108.834 |
|
H10 |
C4 |
H12 |
108.834 |
|
H14 |
C6 |
H15 |
108.883 |
|
H14 |
C6 |
H16 |
108.883 |
|
H15 |
C6 |
H16 |
107.879 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.