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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 C4H10O (Ethanol, 1,1-dimethyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
HF/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0121 |
-0.0000 |
0.0029 |
|
-0.0124 |
-0.0000 |
0.0001 |
| H2 |
1.7198 |
1.2847 |
-0.3193 |
|
1.7475 |
1.2845 |
0.0804 |
| H3 |
0.2022 |
2.1545 |
-0.1125 |
|
0.2227 |
2.1545 |
-0.0635 |
| H4 |
0.5507 |
1.3283 |
-1.6318 |
|
0.9078 |
1.3282 |
-1.4636 |
| C5 |
0.6562 |
1.2724 |
-0.5515 |
|
0.7646 |
1.2723 |
-0.3878 |
| H6 |
-1.9791 |
0.8784 |
0.1841 |
|
-1.9690 |
0.8786 |
-0.2710 |
| H7 |
-1.9790 |
-0.8786 |
0.1840 |
|
-1.9691 |
-0.8783 |
-0.2711 |
| H8 |
-1.7283 |
0.0000 |
-1.3271 |
|
-1.3810 |
0.0002 |
-1.6856 |
| C9 |
-1.5233 |
-0.0000 |
-0.2597 |
|
-1.4242 |
0.0001 |
-0.5995 |
| H10 |
0.2024 |
-2.1545 |
-0.1123 |
|
0.2224 |
-2.1546 |
-0.0633 |
| H11 |
1.7198 |
-1.2846 |
-0.3194 |
|
1.7473 |
-1.2848 |
0.0803 |
| H12 |
0.5506 |
-1.3284 |
-1.6317 |
|
0.9073 |
-1.3285 |
-1.4636 |
| C13 |
0.6563 |
-1.2724 |
-0.5515 |
|
0.7644 |
-1.2724 |
-0.3877 |
| H14 |
1.0083 |
0.0001 |
1.7632 |
|
0.5807 |
-0.0000 |
1.9464 |
| O15 |
0.1040 |
0.0000 |
1.4603 |
|
-0.2310 |
0.0000 |
1.4457 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1803 |
2.1682 |
2.1802 |
1.5404 |
2.1618 |
2.1618 |
2.1712 |
1.5339 |
2.1682 |
2.1803 |
2.1802 |
1.5404 |
2.0347 |
1.4620 |
| H2 |
2.1803 |
| 1.7614 |
1.7581 |
1.0887 |
3.7550 |
4.3144 |
3.8151 |
3.4888 |
3.7648 |
2.5693 |
3.1492 |
2.7791 |
2.5482 |
2.7254 |
| H3 |
2.1682 |
1.7614 |
| 1.7642 |
1.0850 |
2.5445 |
3.7477 |
3.1375 |
2.7643 |
4.3091 |
3.7648 |
3.8158 |
3.4846 |
2.9681 |
2.6693 |
| H4 |
2.1802 |
1.7581 |
1.7642 |
|
1.0868 |
3.1464 |
3.8167 |
2.6554 |
2.8193 |
3.8158 |
3.1490 |
2.6566 |
2.8180 |
3.6742 |
3.3948 |
| C5 |
1.5404 |
1.0887 |
1.0850 |
1.0868 |
| 2.7643 |
3.4802 |
2.8118 |
2.5406 |
3.4846 |
2.7791 |
2.8181 |
2.5447 |
2.6648 |
2.4437 |
| H6 |
2.1618 |
3.7550 |
2.5445 |
3.1464 |
2.7643 |
| 1.7570 |
1.7659 |
1.0846 |
3.7477 |
4.3144 |
3.8166 |
3.4802 |
3.4914 |
2.5961 |
| H7 |
2.1618 |
4.3144 |
3.7477 |
3.8167 |
3.4802 |
1.7570 |
| 1.7659 |
1.0846 |
2.5445 |
3.7550 |
3.1462 |
2.7642 |
3.4914 |
2.5962 |
| H8 |
2.1712 |
3.8151 |
3.1375 |
2.6554 |
2.8118 |
1.7659 |
1.7659 |
|
1.0869 |
3.1377 |
3.8151 |
2.6553 |
2.8118 |
4.1278 |
3.3357 |
| C9 |
1.5339 |
3.4888 |
2.7643 |
2.8193 |
2.5406 |
1.0846 |
1.0846 |
1.0869 |
| 2.7643 |
3.4888 |
2.8192 |
2.5405 |
3.2405 |
2.3678 |
| H10 |
2.1682 |
3.7648 |
4.3091 |
3.8158 |
3.4846 |
3.7477 |
2.5445 |
3.1377 |
2.7643 |
| 1.7614 |
1.7642 |
1.0850 |
2.9680 |
2.6693 |
| H11 |
2.1803 |
2.5693 |
3.7648 |
3.1490 |
2.7791 |
4.3144 |
3.7550 |
3.8151 |
3.4888 |
1.7614 |
| 1.7581 |
1.0887 |
2.5483 |
2.7255 |
| H12 |
2.1802 |
3.1492 |
3.8158 |
2.6566 |
2.8181 |
3.8166 |
3.1462 |
2.6553 |
2.8192 |
1.7642 |
1.7581 |
|
1.0868 |
3.6742 |
3.3948 |
| C13 |
1.5404 |
2.7791 |
3.4846 |
2.8180 |
2.5447 |
3.4802 |
2.7642 |
2.8118 |
2.5405 |
1.0850 |
1.0887 |
1.0868 |
| 2.6648 |
2.4437 |
| H14 |
2.0347 |
2.5482 |
2.9681 |
3.6742 |
2.6648 |
3.4914 |
3.4914 |
4.1278 |
3.2405 |
2.9680 |
2.5483 |
3.6742 |
2.6648 |
|
0.9537 |
| O15 |
1.4620 |
2.7254 |
2.6693 |
3.3948 |
2.4437 |
2.5961 |
2.5962 |
3.3357 |
2.3678 |
2.6693 |
2.7255 |
3.3948 |
2.4437 |
0.9537 |
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Maximum atom distance is 4.3144Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
111.458 |
|
C5 |
C1 |
C13 |
111.374 |
|
C5 |
C1 |
O15 |
108.925 |
|
C9 |
C1 |
C13 |
111.458 |
|
C9 |
C1 |
O15 |
104.413 |
|
C13 |
C1 |
O15 |
108.926 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.877 |
|
C1 |
C5 |
H3 |
110.144 |
|
C1 |
C5 |
H4 |
110.986 |
|
C1 |
C9 |
H6 |
110.118 |
|
C1 |
C9 |
H7 |
110.119 |
|
C1 |
C9 |
H8 |
110.728 |
|
C1 |
C13 |
H10 |
110.145 |
|
C1 |
C13 |
H11 |
110.879 |
|
C1 |
C13 |
H12 |
110.987 |
|
C1 |
O15 |
H14 |
113.073 |
|
H2 |
C5 |
H3 |
108.256 |
|
H2 |
C5 |
H4 |
107.834 |
|
H3 |
C5 |
H4 |
108.653 |
|
H6 |
C9 |
H7 |
108.183 |
|
H6 |
C9 |
H8 |
108.816 |
|
H7 |
C9 |
H8 |
108.817 |
|
H10 |
C13 |
H11 |
108.255 |
|
H10 |
C13 |
H12 |
108.651 |
|
H11 |
C13 |
H12 |
107.834 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.