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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
B3LYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0057 |
-0.0000 |
0.0116 |
|
-0.0076 |
0.0000 |
0.0104 |
| H2 |
1.7448 |
1.2835 |
-0.2171 |
|
1.7571 |
-1.2821 |
0.0880 |
| H3 |
0.2048 |
2.1599 |
-0.1051 |
|
0.2217 |
-2.1597 |
-0.0682 |
| H4 |
0.6485 |
1.3166 |
-1.6061 |
|
0.9178 |
-1.3157 |
-1.4697 |
| C5 |
0.6881 |
1.2664 |
-0.5122 |
|
0.7674 |
-1.2658 |
-0.3855 |
| H6 |
-1.9853 |
0.8828 |
0.0577 |
|
-1.9646 |
-0.8844 |
-0.2868 |
| H7 |
-1.9822 |
-0.8898 |
0.0569 |
|
-1.9629 |
0.8882 |
-0.2870 |
| H8 |
-1.6240 |
-0.0022 |
-1.4415 |
|
-1.3501 |
0.0012 |
-1.7008 |
| C9 |
-1.4917 |
-0.0025 |
-0.3548 |
|
-1.4078 |
0.0013 |
-0.6076 |
| H10 |
0.2124 |
-2.1592 |
-0.1054 |
|
0.2257 |
2.1594 |
-0.0669 |
| H11 |
1.7493 |
-1.2773 |
-0.2177 |
|
1.7595 |
1.2788 |
0.0883 |
| H12 |
0.6528 |
-1.3142 |
-1.6064 |
|
0.9198 |
1.3150 |
-1.4691 |
| C13 |
0.6924 |
-1.2640 |
-0.5126 |
|
0.7696 |
1.2646 |
-0.3849 |
| H14 |
0.9384 |
0.0013 |
1.7507 |
|
0.6213 |
-0.0009 |
1.8867 |
| O15 |
0.0177 |
-0.0002 |
1.4552 |
|
-0.2344 |
-0.0001 |
1.4364 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1827 |
2.1733 |
2.1859 |
1.5361 |
2.1680 |
2.1681 |
2.1750 |
1.5305 |
2.1733 |
2.1827 |
2.1859 |
1.5361 |
1.9788 |
1.4438 |
| H2 |
2.1827 |
| 1.7755 |
1.7698 |
1.0973 |
3.7616 |
4.3231 |
3.8081 |
3.4853 |
3.7700 |
2.5609 |
3.1417 |
2.7721 |
2.4833 |
2.7254 |
| H3 |
2.1733 |
1.7755 |
| 1.7779 |
1.0943 |
2.5404 |
3.7563 |
3.1313 |
2.7597 |
4.3191 |
3.7700 |
3.8110 |
3.4823 |
2.9397 |
2.6713 |
| H4 |
2.1859 |
1.7698 |
1.7779 |
|
1.0957 |
3.1453 |
3.8150 |
2.6326 |
2.8082 |
3.8109 |
3.1412 |
2.6307 |
2.8030 |
3.6169 |
3.3917 |
| C5 |
1.5361 |
1.0973 |
1.0943 |
1.0957 |
| 2.7602 |
3.4790 |
2.7962 |
2.5271 |
3.4823 |
2.7720 |
2.8032 |
2.5304 |
2.6046 |
2.4341 |
| H6 |
2.1680 |
3.7616 |
2.5404 |
3.1453 |
2.7602 |
| 1.7726 |
1.7780 |
1.0943 |
3.7564 |
4.3231 |
3.8151 |
3.4790 |
3.4916 |
2.5971 |
| H7 |
2.1681 |
4.3231 |
3.7563 |
3.8150 |
3.4790 |
1.7726 |
| 1.7780 |
1.0943 |
2.5405 |
3.7616 |
3.1448 |
2.7600 |
3.4919 |
2.5974 |
| H8 |
2.1750 |
3.8081 |
3.1313 |
2.6326 |
2.7962 |
1.7780 |
1.7780 |
|
1.0947 |
3.1322 |
3.8083 |
2.6330 |
2.7966 |
4.0934 |
3.3296 |
| C9 |
1.5305 |
3.4853 |
2.7597 |
2.8082 |
2.5271 |
1.0943 |
1.0943 |
1.0947 |
| 2.7600 |
3.4854 |
2.8081 |
2.5271 |
3.2153 |
2.3568 |
| H10 |
2.1733 |
3.7700 |
4.3191 |
3.8109 |
3.4823 |
3.7564 |
2.5405 |
3.1322 |
2.7600 |
| 1.7754 |
1.7779 |
1.0943 |
2.9394 |
2.6711 |
| H11 |
2.1827 |
2.5609 |
3.7700 |
3.1412 |
2.7720 |
4.3231 |
3.7616 |
3.8083 |
3.4854 |
1.7754 |
| 1.7698 |
1.0973 |
2.4833 |
2.7255 |
| H12 |
2.1859 |
3.1417 |
3.8110 |
2.6307 |
2.8032 |
3.8151 |
3.1448 |
2.6330 |
2.8081 |
1.7779 |
1.7698 |
|
1.0957 |
3.6169 |
3.3916 |
| C13 |
1.5361 |
2.7721 |
3.4823 |
2.8030 |
2.5304 |
3.4790 |
2.7600 |
2.7966 |
2.5271 |
1.0943 |
1.0973 |
1.0957 |
| 2.6045 |
2.4340 |
| H14 |
1.9788 |
2.4833 |
2.9397 |
3.6169 |
2.6046 |
3.4916 |
3.4919 |
4.0934 |
3.2153 |
2.9394 |
2.4833 |
3.6169 |
2.6045 |
|
0.9670 |
| O15 |
1.4438 |
2.7254 |
2.6713 |
3.3917 |
2.4341 |
2.5971 |
2.5974 |
3.3296 |
2.3568 |
2.6711 |
2.7255 |
3.3916 |
2.4340 |
0.9670 |
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Maximum atom distance is 4.3231Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.987 |
|
C5 |
C1 |
C13 |
110.903 |
|
C5 |
C1 |
O15 |
109.497 |
|
C9 |
C1 |
C13 |
110.992 |
|
C9 |
C1 |
O15 |
104.779 |
|
C13 |
C1 |
O15 |
109.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.858 |
|
C1 |
C5 |
H3 |
110.293 |
|
C1 |
C5 |
H4 |
111.215 |
|
C1 |
C9 |
H6 |
110.268 |
|
C1 |
C9 |
H7 |
110.272 |
|
C1 |
C9 |
H8 |
110.796 |
|
C1 |
C13 |
H10 |
110.295 |
|
C1 |
C13 |
H11 |
110.858 |
|
C1 |
C13 |
H12 |
111.219 |
|
C1 |
O15 |
H14 |
108.718 |
|
H2 |
C5 |
H3 |
108.211 |
|
H2 |
C5 |
H4 |
107.608 |
|
H3 |
C5 |
H4 |
108.549 |
|
H6 |
C9 |
H7 |
108.181 |
|
H6 |
C9 |
H8 |
108.627 |
|
H7 |
C9 |
H8 |
108.628 |
|
H10 |
C13 |
H11 |
108.208 |
|
H10 |
C13 |
H12 |
108.547 |
|
H11 |
C13 |
H12 |
107.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.