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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/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0058 |
0.0000 |
0.0186 |
|
0.0020 |
-0.0000 |
-0.0194 |
| H2 |
1.7332 |
1.2774 |
-0.2367 |
|
-1.6523 |
-1.2771 |
0.5748 |
| H3 |
0.2027 |
2.1511 |
-0.1089 |
|
-0.1775 |
-2.1511 |
0.1469 |
| H4 |
0.6219 |
1.3034 |
-1.6058 |
|
-0.2923 |
-1.3033 |
1.6971 |
| C5 |
0.6777 |
1.2598 |
-0.5174 |
|
-0.5622 |
-1.2597 |
0.6412 |
| H6 |
-1.9766 |
0.8813 |
0.0839 |
|
1.9209 |
-0.8816 |
-0.4731 |
| H7 |
-1.9757 |
-0.8835 |
0.0838 |
|
1.9202 |
0.8832 |
-0.4728 |
| H8 |
-1.6324 |
-0.0008 |
-1.4120 |
|
1.8793 |
0.0005 |
1.0614 |
| C9 |
-1.4905 |
-0.0008 |
-0.3308 |
|
1.5264 |
0.0006 |
0.0296 |
| H10 |
0.2051 |
-2.1509 |
-0.1085 |
|
-0.1793 |
2.1509 |
0.1468 |
| H11 |
1.7346 |
-1.2755 |
-0.2368 |
|
-1.6533 |
1.2757 |
0.5751 |
| H12 |
0.6230 |
-1.3031 |
-1.6056 |
|
-0.2930 |
1.3031 |
1.6971 |
| C13 |
0.6790 |
-1.2592 |
-0.5173 |
|
-0.5631 |
1.2593 |
0.6413 |
| H14 |
0.9421 |
0.0006 |
1.7281 |
|
-1.2652 |
-0.0004 |
-1.5077 |
| O15 |
0.0449 |
0.0001 |
1.4375 |
|
-0.3283 |
-0.0001 |
-1.4003 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1727 |
2.1649 |
2.1752 |
1.5302 |
2.1599 |
2.1599 |
2.1662 |
1.5252 |
2.1649 |
2.1728 |
2.1752 |
1.5303 |
1.9547 |
1.4199 |
| H2 |
2.1727 |
| 1.7669 |
1.7635 |
1.0923 |
3.7446 |
4.3044 |
3.7871 |
3.4691 |
3.7556 |
2.5528 |
3.1249 |
2.7612 |
2.4731 |
2.6990 |
| H3 |
2.1649 |
1.7669 |
| 1.7706 |
1.0894 |
2.5296 |
3.7405 |
3.1138 |
2.7471 |
4.3020 |
3.7556 |
3.7879 |
3.4675 |
2.9233 |
2.6539 |
| H4 |
2.1752 |
1.7635 |
1.7706 |
|
1.0907 |
3.1282 |
3.7927 |
2.6115 |
2.7908 |
3.7878 |
3.1245 |
2.6064 |
2.7848 |
3.5937 |
3.3605 |
| C5 |
1.5302 |
1.0923 |
1.0894 |
1.0907 |
| 2.7478 |
3.4635 |
2.7795 |
2.5149 |
3.4675 |
2.7611 |
2.7849 |
2.5190 |
2.5880 |
2.4102 |
| H6 |
2.1599 |
3.7446 |
2.5296 |
3.1282 |
2.7478 |
| 1.7648 |
1.7705 |
1.0893 |
3.7405 |
4.3044 |
3.7927 |
3.4635 |
3.4638 |
2.5876 |
| H7 |
2.1599 |
4.3044 |
3.7405 |
3.7927 |
3.4635 |
1.7648 |
| 1.7705 |
1.0893 |
2.5296 |
3.7446 |
3.1278 |
2.7477 |
3.4639 |
2.5877 |
| H8 |
2.1662 |
3.7871 |
3.1138 |
2.6115 |
2.7795 |
1.7705 |
1.7705 |
|
1.0905 |
3.1142 |
3.7871 |
2.6115 |
2.7797 |
4.0606 |
3.3066 |
| C9 |
1.5252 |
3.4691 |
2.7471 |
2.7908 |
2.5149 |
1.0893 |
1.0893 |
1.0905 |
| 2.7472 |
3.4691 |
2.7907 |
2.5150 |
3.1869 |
2.3419 |
| H10 |
2.1649 |
3.7556 |
4.3020 |
3.7878 |
3.4675 |
3.7405 |
2.5296 |
3.1142 |
2.7472 |
| 1.7670 |
1.7706 |
1.0894 |
2.9232 |
2.6538 |
| H11 |
2.1728 |
2.5528 |
3.7556 |
3.1245 |
2.7611 |
4.3044 |
3.7446 |
3.7871 |
3.4691 |
1.7670 |
| 1.7635 |
1.0923 |
2.4733 |
2.6992 |
| H12 |
2.1752 |
3.1249 |
3.7879 |
2.6064 |
2.7849 |
3.7927 |
3.1278 |
2.6115 |
2.7907 |
1.7706 |
1.7635 |
|
1.0907 |
3.5938 |
3.3606 |
| C13 |
1.5303 |
2.7612 |
3.4675 |
2.7848 |
2.5190 |
3.4635 |
2.7477 |
2.7797 |
2.5150 |
1.0894 |
1.0923 |
1.0907 |
| 2.5881 |
2.4103 |
| H14 |
1.9547 |
2.4731 |
2.9233 |
3.5937 |
2.5880 |
3.4638 |
3.4639 |
4.0606 |
3.1869 |
2.9232 |
2.4733 |
3.5938 |
2.5881 |
|
0.9431 |
| O15 |
1.4199 |
2.6990 |
2.6539 |
3.3605 |
2.4102 |
2.5876 |
2.5877 |
3.3066 |
2.3419 |
2.6538 |
2.6992 |
3.3606 |
2.4103 |
0.9431 |
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Maximum atom distance is 4.3044Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.790 |
|
C5 |
C1 |
C13 |
110.788 |
|
C5 |
C1 |
O15 |
109.515 |
|
C9 |
C1 |
C13 |
110.791 |
|
C9 |
C1 |
O15 |
105.289 |
|
C13 |
C1 |
O15 |
109.515 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.781 |
|
C1 |
C5 |
H3 |
110.331 |
|
C1 |
C5 |
H4 |
111.073 |
|
C1 |
C9 |
H6 |
110.292 |
|
C1 |
C9 |
H7 |
110.292 |
|
C1 |
C9 |
H8 |
110.720 |
|
C1 |
C13 |
H10 |
110.328 |
|
C1 |
C13 |
H11 |
110.781 |
|
C1 |
C13 |
H12 |
111.073 |
|
C1 |
O15 |
H14 |
109.989 |
|
H2 |
C5 |
H3 |
108.169 |
|
H2 |
C5 |
H4 |
107.772 |
|
H3 |
C5 |
H4 |
108.616 |
|
H6 |
C9 |
H7 |
108.211 |
|
H6 |
C9 |
H8 |
108.629 |
|
H7 |
C9 |
H8 |
108.629 |
|
H10 |
C13 |
H11 |
108.170 |
|
H10 |
C13 |
H12 |
108.617 |
|
H11 |
C13 |
H12 |
107.773 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.