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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' CS
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0015 |
0.0148 |
0.0000 |
|
0.0084 |
0.0000 |
0.0123 |
| O2 |
-0.4871 |
1.3777 |
0.0000 |
|
0.2322 |
0.0000 |
1.4428 |
| C3 |
1.5250 |
0.1404 |
0.0000 |
|
1.4059 |
0.0000 |
-0.6071 |
| C4 |
-0.4871 |
-0.7072 |
1.2631 |
|
-0.7663 |
1.2631 |
-0.3875 |
| C5 |
-0.4871 |
-0.7072 |
-1.2631 |
|
-0.7663 |
-1.2631 |
-0.3875 |
| H6 |
-1.4520 |
1.3437 |
0.0000 |
|
-0.6311 |
0.0000 |
1.8750 |
| H7 |
1.9914 |
-0.8495 |
0.0000 |
|
1.3413 |
0.0000 |
-1.6995 |
| H8 |
1.8610 |
0.6850 |
-0.8872 |
|
1.9617 |
-0.8872 |
-0.2900 |
| H9 |
1.8610 |
0.6850 |
0.8872 |
|
1.9617 |
0.8872 |
-0.2900 |
| H10 |
-0.0953 |
-1.7292 |
1.3091 |
|
-0.9118 |
1.3091 |
-1.4723 |
| H11 |
-0.0953 |
-1.7292 |
-1.3091 |
|
-0.9118 |
-1.3091 |
-1.4723 |
| H12 |
-0.1614 |
-0.1679 |
2.1573 |
|
-0.2221 |
2.1573 |
-0.0701 |
| H13 |
-1.5822 |
-0.7682 |
1.2758 |
|
-1.7568 |
1.2758 |
0.0834 |
| H14 |
-0.1614 |
-0.1679 |
-2.1573 |
|
-0.2221 |
-2.1573 |
-0.0701 |
| H15 |
-1.5822 |
-0.7682 |
-1.2758 |
|
-1.7568 |
-1.2758 |
0.0834 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4479 |
1.5287 |
1.5347 |
1.5347 |
1.9694 |
2.1695 |
2.1666 |
2.1666 |
2.1828 |
2.1828 |
2.1711 |
2.1791 |
2.1711 |
2.1791 |
| O2 |
1.4479 |
| 2.3621 |
2.4377 |
2.4377 |
0.9655 |
3.3322 |
2.6040 |
2.6040 |
3.3941 |
3.3941 |
2.6737 |
2.7261 |
2.6737 |
2.7261 |
| C3 |
1.5287 |
2.3621 |
| 2.5224 |
2.5224 |
3.2110 |
1.0942 |
1.0939 |
1.0939 |
2.7989 |
2.7989 |
2.7555 |
3.4796 |
2.7555 |
3.4796 |
| C4 |
1.5347 |
2.4377 |
2.5224 |
| 2.5262 |
2.5947 |
2.7854 |
3.4750 |
2.7556 |
1.0955 |
2.7953 |
1.0939 |
1.0968 |
3.4779 |
2.7656 |
| C5 |
1.5347 |
2.4377 |
2.5224 |
2.5262 |
| 2.5947 |
2.7854 |
2.7556 |
3.4750 |
2.7953 |
1.0955 |
3.4779 |
2.7656 |
1.0939 |
1.0968 |
| H6 |
1.9694 |
0.9655 |
3.2110 |
2.5947 |
2.5947 |
| 4.0825 |
3.4924 |
3.4924 |
3.6051 |
3.6051 |
2.9333 |
2.4708 |
2.9333 |
2.4708 |
| H7 |
2.1695 |
3.3322 |
1.0942 |
2.7854 |
2.7854 |
4.0825 |
| 1.7773 |
1.7773 |
2.6156 |
2.6156 |
3.1229 |
3.7953 |
3.1229 |
3.7953 |
| H8 |
2.1666 |
2.6040 |
1.0939 |
3.4750 |
2.7556 |
3.4924 |
1.7773 |
| 1.7744 |
3.8051 |
3.1358 |
3.7531 |
4.3180 |
2.5358 |
3.7574 |
| H9 |
2.1666 |
2.6040 |
1.0939 |
2.7556 |
3.4750 |
3.4924 |
1.7773 |
1.7744 |
| 3.1358 |
3.8051 |
2.5358 |
3.7574 |
3.7531 |
4.3180 |
| H10 |
2.1828 |
3.3941 |
2.7989 |
1.0955 |
2.7953 |
3.6051 |
2.6156 |
3.8051 |
3.1358 |
| 2.6181 |
1.7780 |
1.7707 |
3.8023 |
3.1330 |
| H11 |
2.1828 |
3.3941 |
2.7989 |
2.7953 |
1.0955 |
3.6051 |
2.6156 |
3.1358 |
3.8051 |
2.6181 |
| 3.8023 |
3.1330 |
1.7780 |
1.7707 |
| H12 |
2.1711 |
2.6737 |
2.7555 |
1.0939 |
3.4779 |
2.9333 |
3.1229 |
3.7531 |
2.5358 |
1.7780 |
3.8023 |
| 1.7765 |
4.3145 |
3.7636 |
| H13 |
2.1791 |
2.7261 |
3.4796 |
1.0968 |
2.7656 |
2.4708 |
3.7953 |
4.3180 |
3.7574 |
1.7707 |
3.1330 |
1.7765 |
| 3.7636 |
2.5516 |
| H14 |
2.1711 |
2.6737 |
2.7555 |
3.4779 |
1.0939 |
2.9333 |
3.1229 |
2.5358 |
3.7531 |
3.8023 |
1.7780 |
4.3145 |
3.7636 |
| 1.7765 |
| H15 |
2.1791 |
2.7261 |
3.4796 |
2.7656 |
1.0968 |
2.4708 |
3.7953 |
3.7574 |
4.3180 |
3.1330 |
1.7707 |
3.7636 |
2.5516 |
1.7765 |
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Maximum atom distance is 4.3180Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
138.736 |
|
C5 |
C1 |
C13 |
94.621 |
|
C5 |
C1 |
O15 |
28.093 |
|
C9 |
C1 |
C13 |
119.585 |
|
C9 |
C1 |
O15 |
166.748 |
|
C13 |
C1 |
O15 |
71.770 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
33.655 |
|
C1 |
C5 |
H3 |
34.678 |
|
C1 |
C5 |
H4 |
34.791 |
|
C1 |
C9 |
H6 |
30.683 |
|
C1 |
C9 |
H7 |
66.021 |
|
C1 |
C9 |
H8 |
65.848 |
|
C1 |
C13 |
H10 |
66.342 |
|
C1 |
C13 |
H11 |
44.304 |
|
C1 |
C13 |
H12 |
65.677 |
|
C1 |
O15 |
H14 |
65.677 |
|
H2 |
C5 |
H3 |
56.851 |
|
H2 |
C5 |
H4 |
58.804 |
|
H3 |
C5 |
H4 |
59.945 |
|
H6 |
C9 |
H7 |
96.179 |
|
H6 |
C9 |
H8 |
75.302 |
|
H7 |
C9 |
H8 |
60.067 |
|
H10 |
C13 |
H11 |
56.496 |
|
H10 |
C13 |
H12 |
60.176 |
|
H11 |
C13 |
H12 |
97.584 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.