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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
LSDA/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4120 |
-0.5857 |
1.0984 |
|
0.1532 |
-1.2354 |
-0.4120 |
| O2 |
-0.4120 |
-0.5857 |
-1.0984 |
|
0.9405 |
0.8156 |
-0.4120 |
| C3 |
-0.4120 |
0.1384 |
2.2924 |
|
-0.9506 |
-2.0905 |
-0.4120 |
| C4 |
-0.4120 |
0.1384 |
-2.2924 |
|
0.6923 |
2.1897 |
-0.4120 |
| C5 |
0.0029 |
0.1617 |
0.0000 |
|
-0.1510 |
0.0580 |
0.0029 |
| C6 |
1.4950 |
0.3855 |
0.0000 |
|
-0.3599 |
0.1381 |
1.4950 |
| H7 |
0.6098 |
0.4206 |
2.6235 |
|
-1.3327 |
-2.2985 |
0.6098 |
| H8 |
0.6098 |
0.4206 |
-2.6235 |
|
0.5475 |
2.5999 |
0.6098 |
| H9 |
-0.8605 |
-0.5065 |
3.0633 |
|
-0.6248 |
-3.0414 |
-0.8605 |
| H10 |
-0.8605 |
-0.5065 |
-3.0633 |
|
1.5706 |
2.6784 |
-0.8605 |
| H11 |
-1.0183 |
1.0669 |
2.2035 |
|
-1.7857 |
-1.6748 |
-1.0183 |
| H12 |
-1.0183 |
1.0669 |
-2.2035 |
|
-0.2065 |
2.4395 |
-1.0183 |
| H13 |
-0.5395 |
1.1495 |
0.0000 |
|
-1.0732 |
0.4119 |
-0.5395 |
| H14 |
1.9990 |
-0.5954 |
0.0000 |
|
0.5558 |
-0.2133 |
1.9990 |
| H15 |
1.8142 |
0.9561 |
-0.8885 |
|
-0.5742 |
1.1721 |
1.8142 |
| H16 |
1.8142 |
0.9561 |
0.8885 |
|
-1.2110 |
-0.4869 |
1.8142 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.1969 |
1.3964 |
3.4672 |
1.3919 |
2.4055 |
2.0935 |
3.9886 |
2.0170 |
4.1866 |
2.0784 |
3.7418 |
2.0577 |
2.6495 |
3.3587 |
2.7161 |
| O2 |
2.1969 |
| 3.4672 |
1.3964 |
1.3919 |
2.4055 |
3.9886 |
2.0935 |
4.1866 |
2.0170 |
3.7418 |
2.0784 |
2.0577 |
2.6495 |
2.7161 |
3.3587 |
| C3 |
1.3964 |
3.4672 |
| 4.5847 |
2.3297 |
2.9921 |
1.1106 |
5.0288 |
1.1006 |
5.4130 |
1.1125 |
4.6306 |
2.5087 |
3.4068 |
3.9677 |
2.7560 |
| C4 |
3.4672 |
1.3964 |
4.5847 |
| 2.3297 |
2.9921 |
5.0288 |
1.1106 |
5.4130 |
1.1006 |
4.6306 |
1.1125 |
2.5087 |
3.4068 |
2.7560 |
3.9677 |
| C5 |
1.3919 |
1.3919 |
2.3297 |
2.3297 |
|
1.5087 |
2.7052 |
2.7052 |
3.2521 |
3.2521 |
2.5918 |
2.5918 |
1.1269 |
2.1349 |
2.1682 |
2.1682 |
| C6 |
2.4055 |
2.4055 |
2.9921 |
2.9921 |
1.5087 |
| 2.7690 |
2.7690 |
3.9658 |
3.9658 |
3.4112 |
3.4112 |
2.1732 |
1.1028 |
1.1031 |
1.1031 |
| H7 |
2.0935 |
3.9886 |
1.1106 |
5.0288 |
2.7052 |
2.7690 |
| 5.2469 |
1.7930 |
5.9465 |
1.8013 |
5.1350 |
2.9555 |
3.1376 |
3.7511 |
2.1789 |
| H8 |
3.9886 |
2.0935 |
5.0288 |
1.1106 |
2.7052 |
2.7690 |
5.2469 |
| 5.9465 |
1.7930 |
5.1350 |
1.8013 |
2.9555 |
3.1376 |
2.1789 |
3.7511 |
| H9 |
2.0170 |
4.1866 |
1.1006 |
5.4130 |
3.2521 |
3.9658 |
1.7930 |
5.9465 |
| 6.1266 |
1.8000 |
5.4991 |
3.4970 |
4.1915 |
4.9910 |
3.7447 |
| H10 |
4.1866 |
2.0170 |
5.4130 |
1.1006 |
3.2521 |
3.9658 |
5.9465 |
1.7930 |
6.1266 |
| 5.4991 |
1.8000 |
3.4970 |
4.1915 |
3.7447 |
4.9910 |
| H11 |
2.0784 |
3.7418 |
1.1125 |
4.6306 |
2.5918 |
3.4112 |
1.8013 |
5.1350 |
1.8000 |
5.4991 |
| 4.4070 |
2.2564 |
4.0893 |
4.1946 |
3.1248 |
| H12 |
3.7418 |
2.0784 |
4.6306 |
1.1125 |
2.5918 |
3.4112 |
5.1350 |
1.8013 |
5.4991 |
1.8000 |
4.4070 |
| 2.2564 |
4.0893 |
3.1248 |
4.1946 |
| H13 |
2.0577 |
2.0577 |
2.5087 |
2.5087 |
1.1269 |
2.1732 |
2.9555 |
2.9555 |
3.4970 |
3.4970 |
2.2564 |
2.2564 |
| 3.0804 |
2.5232 |
2.5232 |
| H14 |
2.6495 |
2.6495 |
3.4068 |
3.4068 |
2.1349 |
1.1028 |
3.1376 |
3.1376 |
4.1915 |
4.1915 |
4.0893 |
4.0893 |
3.0804 |
| 1.7974 |
1.7974 |
| H15 |
3.3587 |
2.7161 |
3.9677 |
2.7560 |
2.1682 |
1.1031 |
3.7511 |
2.1789 |
4.9910 |
3.7447 |
4.1946 |
3.1248 |
2.5232 |
1.7974 |
| 1.7770 |
| H16 |
2.7161 |
3.3587 |
2.7560 |
3.9677 |
2.1682 |
1.1031 |
2.1789 |
3.7511 |
3.7447 |
4.9910 |
3.1248 |
4.1946 |
2.5232 |
1.7974 |
1.7770 |
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Maximum atom distance is 6.1266Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
104.210 |
|
O1 |
C5 |
C6 |
111.991 |
|
O2 |
C5 |
C6 |
111.991 |
|
C3 |
O1 |
C5 |
113.344 |
|
C4 |
O2 |
C5 |
113.344 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
112.748 |
|
O1 |
C3 |
H9 |
107.163 |
|
O1 |
C3 |
H11 |
111.378 |
|
O1 |
C5 |
H13 |
109.100 |
|
O2 |
C4 |
H8 |
112.748 |
|
O2 |
C4 |
H10 |
107.163 |
|
O2 |
C4 |
H12 |
111.378 |
|
O2 |
C5 |
H13 |
109.100 |
|
C5 |
C6 |
H14 |
108.671 |
|
C5 |
C6 |
H15 |
111.276 |
|
C5 |
C6 |
H16 |
111.276 |
|
C6 |
C5 |
H13 |
110.245 |
|
H7 |
C3 |
H9 |
108.358 |
|
H7 |
C3 |
H11 |
108.247 |
|
H8 |
C4 |
H10 |
108.358 |
|
H8 |
C4 |
H12 |
108.247 |
|
H9 |
C3 |
H11 |
108.843 |
|
H10 |
C4 |
H12 |
108.843 |
|
H14 |
C6 |
H15 |
109.137 |
|
H14 |
C6 |
H16 |
109.137 |
|
H15 |
C6 |
H16 |
107.301 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.