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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4736 |
-0.5536 |
1.1225 |
|
0.6405 |
-1.0753 |
-0.4736 |
| O2 |
-0.4736 |
-0.5536 |
-1.1225 |
|
0.4632 |
1.1627 |
-0.4736 |
| C3 |
-0.4736 |
0.2652 |
2.2979 |
|
-0.0829 |
-2.3117 |
-0.4736 |
| C4 |
-0.4736 |
0.2652 |
-2.2979 |
|
-0.4459 |
2.2698 |
-0.4736 |
| C5 |
0.0861 |
0.1488 |
0.0000 |
|
-0.1483 |
-0.0118 |
0.0861 |
| C6 |
1.6418 |
0.0896 |
0.0000 |
|
-0.0894 |
-0.0071 |
1.6418 |
| H7 |
0.5348 |
0.5237 |
2.6347 |
|
-0.3140 |
-2.6678 |
0.5348 |
| H8 |
0.5348 |
0.5237 |
-2.6347 |
|
-0.7302 |
2.5851 |
0.5348 |
| H9 |
-0.9591 |
-0.3099 |
3.0882 |
|
0.5529 |
-3.0541 |
-0.9591 |
| H10 |
-0.9591 |
-0.3099 |
-3.0882 |
|
0.0650 |
3.1031 |
-0.9591 |
| H11 |
-1.0339 |
1.1943 |
2.1517 |
|
-1.0206 |
-2.2393 |
-1.0339 |
| H12 |
-1.0339 |
1.1943 |
-2.1517 |
|
-1.3606 |
2.0506 |
-1.0339 |
| H13 |
-0.2406 |
1.2044 |
0.0000 |
|
-1.2006 |
-0.0951 |
-0.2406 |
| H14 |
1.9675 |
-0.9454 |
0.0000 |
|
0.9424 |
0.0747 |
1.9675 |
| H15 |
2.0410 |
0.5842 |
-0.8788 |
|
-0.6518 |
0.8299 |
2.0410 |
| H16 |
2.0410 |
0.5842 |
0.8788 |
|
-0.5130 |
-0.9222 |
2.0410 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.2450 |
1.4325 |
3.5171 |
1.4376 |
2.4797 |
2.1128 |
4.0366 |
2.0394 |
4.2457 |
2.1043 |
3.7536 |
2.0987 |
2.7152 |
3.4092 |
2.7707 |
| O2 |
2.2450 |
| 3.5171 |
1.4325 |
1.4376 |
2.4797 |
4.0366 |
2.1128 |
4.2457 |
2.0394 |
3.7536 |
2.1043 |
2.0987 |
2.7152 |
2.7707 |
3.4092 |
| C3 |
1.4325 |
3.5171 |
| 4.5958 |
2.3680 |
3.1283 |
1.0941 |
5.0412 |
1.0914 |
5.4385 |
1.0948 |
4.5799 |
2.4933 |
3.5644 |
4.0640 |
2.9049 |
| C4 |
3.5171 |
1.4325 |
4.5958 |
| 2.3680 |
3.1283 |
5.0412 |
1.0941 |
5.4385 |
1.0914 |
4.5799 |
1.0948 |
2.4933 |
3.5644 |
2.9049 |
4.0640 |
| C5 |
1.4376 |
1.4376 |
2.3680 |
2.3680 |
|
1.5569 |
2.6988 |
2.6988 |
3.2924 |
3.2924 |
2.6414 |
2.6414 |
1.1050 |
2.1764 |
2.1871 |
2.1871 |
| C6 |
2.4797 |
2.4797 |
3.1283 |
3.1283 |
1.5569 |
| 2.8906 |
2.8906 |
4.0573 |
4.0573 |
3.6069 |
3.6069 |
2.1877 |
1.0850 |
1.0845 |
1.0845 |
| H7 |
2.1128 |
4.0366 |
1.0941 |
5.0412 |
2.6988 |
2.8906 |
| 5.2693 |
1.7699 |
5.9731 |
1.7731 |
5.0813 |
2.8295 |
3.3395 |
3.8232 |
2.3141 |
| H8 |
4.0366 |
2.1128 |
5.0412 |
1.0941 |
2.6988 |
2.8906 |
5.2693 |
| 5.9731 |
1.7699 |
5.0813 |
1.7731 |
2.8295 |
3.3395 |
2.3141 |
3.8232 |
| H9 |
2.0394 |
4.2457 |
1.0914 |
5.4385 |
3.2924 |
4.0573 |
1.7699 |
5.9731 |
| 6.1765 |
1.7735 |
5.4521 |
3.5137 |
4.3018 |
5.0535 |
3.8317 |
| H10 |
4.2457 |
2.0394 |
5.4385 |
1.0914 |
3.2924 |
4.0573 |
5.9731 |
1.7699 |
6.1765 |
| 5.4521 |
1.7735 |
3.5137 |
4.3018 |
3.8317 |
5.0535 |
| H11 |
2.1043 |
3.7536 |
1.0948 |
4.5799 |
2.6414 |
3.6069 |
1.7731 |
5.0813 |
1.7735 |
5.4521 |
| 4.3033 |
2.2933 |
4.2680 |
4.3602 |
3.3834 |
| H12 |
3.7536 |
2.1043 |
4.5799 |
1.0948 |
2.6414 |
3.6069 |
5.0813 |
1.7731 |
5.4521 |
1.7735 |
4.3033 |
| 2.2933 |
4.2680 |
3.3834 |
4.3602 |
| H13 |
2.0987 |
2.0987 |
2.4933 |
2.4933 |
1.1050 |
2.1877 |
2.8295 |
2.8295 |
3.5137 |
3.5137 |
2.2933 |
2.2933 |
| 3.0817 |
2.5224 |
2.5224 |
| H14 |
2.7152 |
2.7152 |
3.5644 |
3.5644 |
2.1764 |
1.0850 |
3.3395 |
3.3395 |
4.3018 |
4.3018 |
4.2680 |
4.2680 |
3.0817 |
| 1.7656 |
1.7656 |
| H15 |
3.4092 |
2.7707 |
4.0640 |
2.9049 |
2.1871 |
1.0845 |
3.8232 |
2.3141 |
5.0535 |
3.8317 |
4.3602 |
3.3834 |
2.5224 |
1.7656 |
| 1.7576 |
| H16 |
2.7707 |
3.4092 |
2.9049 |
4.0640 |
2.1871 |
1.0845 |
2.3141 |
3.8232 |
3.8317 |
5.0535 |
3.3834 |
4.3602 |
2.5224 |
1.7656 |
1.7576 |
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Maximum atom distance is 6.1765Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
102.676 |
|
O1 |
C5 |
C6 |
111.745 |
|
O2 |
C5 |
C6 |
111.745 |
|
C3 |
O1 |
C5 |
111.188 |
|
C4 |
O2 |
C5 |
111.188 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
112.804 |
|
O1 |
C3 |
H9 |
107.035 |
|
O1 |
C3 |
H11 |
112.054 |
|
O1 |
C5 |
H13 |
110.587 |
|
O2 |
C4 |
H8 |
112.804 |
|
O2 |
C4 |
H10 |
107.035 |
|
O2 |
C4 |
H12 |
112.054 |
|
O2 |
C5 |
H13 |
110.587 |
|
C5 |
C6 |
H14 |
109.641 |
|
C5 |
C6 |
H15 |
110.514 |
|
C5 |
C6 |
H16 |
110.514 |
|
C6 |
C5 |
H13 |
109.376 |
|
H7 |
C3 |
H9 |
108.159 |
|
H7 |
C3 |
H11 |
108.202 |
|
H8 |
C4 |
H10 |
108.159 |
|
H8 |
C4 |
H12 |
108.202 |
|
H9 |
C3 |
H11 |
108.436 |
|
H10 |
C4 |
H12 |
108.436 |
|
H14 |
C6 |
H15 |
108.939 |
|
H14 |
C6 |
H16 |
108.939 |
|
H15 |
C6 |
H16 |
108.252 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.