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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/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0051 |
-0.0000 |
-0.0049 |
|
-0.0037 |
0.0000 |
-0.0060 |
| H2 |
1.7591 |
1.2896 |
-0.1853 |
|
1.7514 |
-1.2882 |
0.2549 |
| H3 |
0.2133 |
2.1661 |
-0.0994 |
|
0.2330 |
-2.1659 |
-0.0440 |
| H4 |
0.6895 |
1.3343 |
-1.6008 |
|
1.0647 |
-1.3332 |
-1.3810 |
| C5 |
0.7069 |
1.2751 |
-0.5048 |
|
0.8107 |
-1.2744 |
-0.3147 |
| H6 |
-1.9892 |
0.8832 |
0.0233 |
|
-1.9325 |
-0.8847 |
-0.4690 |
| H7 |
-1.9861 |
-0.8907 |
0.0175 |
|
-1.9296 |
0.8891 |
-0.4735 |
| H8 |
-1.6121 |
0.0018 |
-1.4810 |
|
-1.1963 |
-0.0025 |
-1.8333 |
| C9 |
-1.4920 |
-0.0016 |
-0.3905 |
|
-1.3493 |
0.0005 |
-0.7470 |
| H10 |
0.2211 |
-2.1654 |
-0.0955 |
|
0.2361 |
2.1656 |
-0.0376 |
| H11 |
1.7633 |
-1.2833 |
-0.1900 |
|
1.7545 |
1.2847 |
0.2517 |
| H12 |
0.6878 |
-1.3353 |
-1.6008 |
|
1.0608 |
1.3364 |
-1.3811 |
| C13 |
0.7097 |
-1.2735 |
-0.5050 |
|
0.8114 |
1.2742 |
-0.3139 |
| H14 |
0.8996 |
0.0007 |
1.8205 |
|
0.4220 |
-0.0006 |
1.9863 |
| O15 |
-0.0203 |
-0.0001 |
1.4778 |
|
-0.3848 |
-0.0004 |
1.4270 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1927 |
2.1791 |
2.1931 |
1.5437 |
2.1719 |
2.1721 |
2.1820 |
1.5361 |
2.1790 |
2.1928 |
2.1931 |
1.5436 |
2.0374 |
1.4828 |
| H2 |
2.1927 |
| 1.7791 |
1.7748 |
1.0998 |
3.7760 |
4.3383 |
3.8344 |
3.5042 |
3.7829 |
2.5729 |
3.1688 |
2.7880 |
2.5344 |
2.7561 |
| H3 |
2.1791 |
1.7791 |
| 1.7813 |
1.0962 |
2.5517 |
3.7675 |
3.1504 |
2.7733 |
4.3315 |
3.7827 |
3.8391 |
3.4988 |
2.9743 |
2.6898 |
| H4 |
2.1931 |
1.7748 |
1.7813 |
|
1.0978 |
3.1649 |
3.8377 |
2.6622 |
2.8299 |
3.8384 |
3.1615 |
2.6696 |
2.8288 |
3.6781 |
3.4297 |
| C5 |
1.5437 |
1.0998 |
1.0962 |
1.0978 |
| 2.7751 |
3.4951 |
2.8200 |
2.5452 |
3.4987 |
2.7858 |
2.8312 |
2.5487 |
2.6587 |
2.4670 |
| H6 |
2.1719 |
3.7760 |
2.5517 |
3.1649 |
2.7751 |
| 1.7739 |
1.7838 |
1.0959 |
3.7674 |
4.3382 |
3.8373 |
3.4948 |
3.5148 |
2.6024 |
| H7 |
2.1721 |
4.3383 |
3.7675 |
3.8377 |
3.4951 |
1.7739 |
| 1.7838 |
1.0959 |
2.5514 |
3.7756 |
3.1569 |
2.7725 |
3.5175 |
2.6057 |
| H8 |
2.1820 |
3.8344 |
3.1504 |
2.6622 |
2.8200 |
1.7838 |
1.7838 |
|
1.0971 |
3.1586 |
3.8355 |
2.6630 |
2.8230 |
4.1483 |
3.3598 |
| C9 |
1.5361 |
3.5042 |
2.7733 |
2.8299 |
2.5452 |
1.0959 |
1.0959 |
1.0971 |
| 2.7756 |
3.5043 |
2.8276 |
2.5453 |
3.2571 |
2.3783 |
| H10 |
2.1790 |
3.7829 |
4.3315 |
3.8384 |
3.4987 |
3.7674 |
2.5514 |
3.1586 |
2.7756 |
| 1.7791 |
1.7812 |
1.0962 |
2.9704 |
2.6874 |
| H11 |
2.1928 |
2.5729 |
3.7827 |
3.1615 |
2.7858 |
4.3382 |
3.7756 |
3.8355 |
3.5043 |
1.7791 |
| 1.7748 |
1.0998 |
2.5370 |
2.7585 |
| H12 |
2.1931 |
3.1688 |
3.8391 |
2.6696 |
2.8312 |
3.8373 |
3.1569 |
2.6630 |
2.8276 |
1.7812 |
1.7748 |
|
1.0978 |
3.6790 |
3.4296 |
| C13 |
1.5436 |
2.7880 |
3.4988 |
2.8288 |
2.5487 |
3.4948 |
2.7725 |
2.8230 |
2.5453 |
1.0962 |
1.0998 |
1.0978 |
| 2.6585 |
2.4670 |
| H14 |
2.0374 |
2.5344 |
2.9743 |
3.6781 |
2.6587 |
3.5148 |
3.5175 |
4.1483 |
3.2571 |
2.9704 |
2.5370 |
3.6790 |
2.6585 |
|
0.9817 |
| O15 |
1.4828 |
2.7561 |
2.6898 |
3.4297 |
2.4670 |
2.6024 |
2.6057 |
3.3598 |
2.3783 |
2.6874 |
2.7585 |
3.4296 |
2.4670 |
0.9817 |
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Maximum atom distance is 4.3383Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
111.471 |
|
C5 |
C1 |
C13 |
111.286 |
|
C5 |
C1 |
O15 |
109.185 |
|
C9 |
C1 |
C13 |
111.475 |
|
C9 |
C1 |
O15 |
103.948 |
|
C13 |
C1 |
O15 |
109.186 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.982 |
|
C1 |
C5 |
H3 |
110.114 |
|
C1 |
C5 |
H4 |
111.132 |
|
C1 |
C9 |
H6 |
110.092 |
|
C1 |
C9 |
H7 |
110.104 |
|
C1 |
C9 |
H8 |
110.819 |
|
C1 |
C13 |
H10 |
110.110 |
|
C1 |
C13 |
H11 |
110.987 |
|
C1 |
C13 |
H12 |
111.135 |
|
C1 |
O15 |
H14 |
109.840 |
|
H2 |
C5 |
H3 |
108.224 |
|
H2 |
C5 |
H4 |
107.729 |
|
H3 |
C5 |
H4 |
108.559 |
|
H6 |
C9 |
H7 |
108.055 |
|
H6 |
C9 |
H8 |
108.853 |
|
H7 |
C9 |
H8 |
108.855 |
|
H10 |
C13 |
H11 |
108.223 |
|
H10 |
C13 |
H12 |
108.556 |
|
H11 |
C13 |
H12 |
107.730 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.