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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
BLYP/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0059 |
-0.0000 |
0.0066 |
|
-0.0070 |
0.0000 |
0.0053 |
| H2 |
1.7545 |
1.2965 |
-0.1830 |
|
1.7569 |
-1.2962 |
0.1611 |
| H3 |
0.2069 |
2.1719 |
-0.1019 |
|
0.2232 |
-2.1718 |
-0.0598 |
| H4 |
0.6907 |
1.3387 |
-1.6045 |
|
0.9894 |
-1.3385 |
-1.4399 |
| C5 |
0.7003 |
1.2767 |
-0.5053 |
|
0.7854 |
-1.2765 |
-0.3598 |
| H6 |
-1.9975 |
0.8835 |
0.0326 |
|
-1.9657 |
-0.8839 |
-0.3559 |
| H7 |
-1.9931 |
-0.8937 |
0.0316 |
|
-1.9614 |
0.8933 |
-0.3560 |
| H8 |
-1.6244 |
-0.0034 |
-1.4707 |
|
-1.3079 |
0.0032 |
-1.7582 |
| C9 |
-1.4960 |
-0.0037 |
-0.3788 |
|
-1.3939 |
0.0034 |
-0.6621 |
| H10 |
0.2181 |
-2.1708 |
-0.1024 |
|
0.2334 |
2.1709 |
-0.0580 |
| H11 |
1.7611 |
-1.2874 |
-0.1836 |
|
1.7629 |
1.2878 |
0.1619 |
| H12 |
0.6973 |
-1.3349 |
-1.6049 |
|
0.9954 |
1.3351 |
-1.4390 |
| C13 |
0.7068 |
-1.2730 |
-0.5057 |
|
0.7912 |
1.2732 |
-0.3588 |
| H14 |
0.9233 |
0.0019 |
1.7568 |
|
0.5646 |
-0.0018 |
1.9027 |
| O15 |
-0.0085 |
-0.0003 |
1.4662 |
|
-0.2931 |
0.0002 |
1.4366 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1945 |
2.1850 |
2.2075 |
1.5462 |
2.1790 |
2.1790 |
2.1914 |
1.5391 |
2.1850 |
2.1945 |
2.2075 |
1.5462 |
1.9816 |
1.4596 |
| H2 |
2.1945 |
| 1.7799 |
1.7760 |
1.1025 |
3.7808 |
4.3459 |
3.8425 |
3.5063 |
3.7934 |
2.5839 |
3.1723 |
2.7936 |
2.4759 |
2.7404 |
| H3 |
2.1850 |
1.7799 |
| 1.7850 |
1.0989 |
2.5569 |
3.7757 |
3.1558 |
2.7766 |
4.3428 |
3.7933 |
3.8467 |
3.5043 |
2.9456 |
2.6877 |
| H4 |
2.2075 |
1.7760 |
1.7850 |
|
1.1010 |
3.1802 |
3.8553 |
2.6793 |
2.8436 |
3.8467 |
3.1720 |
2.6736 |
2.8335 |
3.6249 |
3.4222 |
| C5 |
1.5462 |
1.1025 |
1.0989 |
1.1010 |
| 2.7789 |
3.5005 |
2.8240 |
2.5454 |
3.5044 |
2.7935 |
2.8336 |
2.5497 |
2.6062 |
2.4536 |
| H6 |
2.1790 |
3.7808 |
2.5569 |
3.1802 |
2.7789 |
| 1.7772 |
1.7848 |
1.0990 |
3.7757 |
4.3459 |
3.8555 |
3.5005 |
3.5045 |
2.6063 |
| H7 |
2.1790 |
4.3459 |
3.7757 |
3.8553 |
3.5005 |
1.7772 |
| 1.7848 |
1.0990 |
2.5570 |
3.7808 |
3.1798 |
2.7788 |
3.5048 |
2.6067 |
| H8 |
2.1914 |
3.8425 |
3.1558 |
2.6793 |
2.8240 |
1.7848 |
1.7848 |
|
1.0995 |
3.1568 |
3.8428 |
2.6798 |
2.8245 |
4.1119 |
3.3521 |
| C9 |
1.5391 |
3.5063 |
2.7766 |
2.8436 |
2.5454 |
1.0990 |
1.0990 |
1.0995 |
| 2.7769 |
3.5064 |
2.8436 |
2.5455 |
3.2270 |
2.3699 |
| H10 |
2.1850 |
3.7934 |
4.3428 |
3.8467 |
3.5044 |
3.7757 |
2.5570 |
3.1568 |
2.7769 |
| 1.7798 |
1.7850 |
1.0989 |
2.9453 |
2.6876 |
| H11 |
2.1945 |
2.5839 |
3.7933 |
3.1720 |
2.7935 |
4.3459 |
3.7808 |
3.8428 |
3.5064 |
1.7798 |
| 1.7760 |
1.1025 |
2.4758 |
2.7404 |
| H12 |
2.2075 |
3.1723 |
3.8467 |
2.6736 |
2.8336 |
3.8555 |
3.1798 |
2.6798 |
2.8436 |
1.7850 |
1.7760 |
|
1.1010 |
3.6249 |
3.4222 |
| C13 |
1.5462 |
2.7936 |
3.5043 |
2.8335 |
2.5497 |
3.5005 |
2.7788 |
2.8245 |
2.5455 |
1.0989 |
1.1025 |
1.1010 |
| 2.6060 |
2.4536 |
| H14 |
1.9816 |
2.4759 |
2.9456 |
3.6249 |
2.6062 |
3.5045 |
3.5048 |
4.1119 |
3.2270 |
2.9453 |
2.4758 |
3.6249 |
2.6060 |
|
0.9761 |
| O15 |
1.4596 |
2.7404 |
2.6877 |
3.4222 |
2.4536 |
2.6063 |
2.6067 |
3.3521 |
2.3699 |
2.6876 |
2.7404 |
3.4222 |
2.4536 |
0.9761 |
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Maximum atom distance is 4.3459Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
111.174 |
|
C5 |
C1 |
C13 |
111.076 |
|
C5 |
C1 |
O15 |
109.392 |
|
C9 |
C1 |
C13 |
111.182 |
|
C9 |
C1 |
O15 |
104.397 |
|
C13 |
C1 |
O15 |
109.391 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.777 |
|
C1 |
C5 |
H3 |
110.244 |
|
C1 |
C5 |
H4 |
111.902 |
|
C1 |
C9 |
H6 |
110.258 |
|
C1 |
C9 |
H7 |
110.261 |
|
C1 |
C9 |
H8 |
111.210 |
|
C1 |
C13 |
H10 |
110.248 |
|
C1 |
C13 |
H11 |
110.776 |
|
C1 |
C13 |
H12 |
111.906 |
|
C1 |
O15 |
H14 |
107.219 |
|
H2 |
C5 |
H3 |
107.900 |
|
H2 |
C5 |
H4 |
107.411 |
|
H3 |
C5 |
H4 |
108.467 |
|
H6 |
C9 |
H7 |
107.913 |
|
H6 |
C9 |
H8 |
108.556 |
|
H7 |
C9 |
H8 |
108.555 |
|
H10 |
C13 |
H11 |
107.897 |
|
H10 |
C13 |
H12 |
108.466 |
|
H11 |
C13 |
H12 |
107.408 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.