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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 C5H12O (1-Butanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 INChIKey=QPRQEDXDYOZYLA-UHFFFAOYSA-N
HF/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7734 |
1.6958 |
-0.0150 |
|
-0.7207 |
1.7188 |
-0.0182 |
| H2 |
-1.7944 |
1.6440 |
-0.3662 |
|
-1.7461 |
1.6967 |
-0.3598 |
| H3 |
-0.7899 |
1.9328 |
1.0461 |
|
-0.7201 |
1.9622 |
1.0417 |
| H4 |
-0.2736 |
2.5109 |
-0.5289 |
|
-0.2008 |
2.5151 |
-0.5413 |
| O5 |
-2.1106 |
-0.8621 |
-0.2319 |
|
-2.1383 |
-0.7976 |
-0.2076 |
| H6 |
-2.6505 |
-1.5765 |
0.0925 |
|
-2.6970 |
-1.4931 |
0.1258 |
| C7 |
-0.8013 |
-0.7965 |
0.3729 |
|
-0.8221 |
-0.7692 |
0.3848 |
| H8 |
-0.8956 |
-0.6365 |
1.4443 |
|
-0.9014 |
-0.6002 |
1.4561 |
| H9 |
-0.2832 |
-1.7341 |
0.2090 |
|
-0.3347 |
-1.7232 |
0.2219 |
| C10 |
-0.0410 |
0.3663 |
-0.2667 |
|
-0.0321 |
0.3658 |
-0.2685 |
| H11 |
-0.0225 |
0.1849 |
-1.3373 |
|
-0.0291 |
0.1779 |
-1.3381 |
| C12 |
2.3140 |
-0.7386 |
-0.1766 |
|
2.2883 |
-0.8109 |
-0.1931 |
| H13 |
3.3404 |
-0.5615 |
0.1279 |
|
3.3224 |
-0.6639 |
0.1010 |
| H14 |
2.0012 |
-1.6756 |
0.2709 |
|
1.9509 |
-1.7352 |
0.2628 |
| H15 |
2.3055 |
-0.8653 |
-1.2548 |
|
2.2660 |
-0.9434 |
-1.2704 |
| C16 |
1.4151 |
0.4384 |
0.2443 |
|
1.4301 |
0.3957 |
0.2289 |
| H17 |
1.8552 |
1.3573 |
-0.1308 |
|
1.8950 |
1.2984 |
-0.1556 |
| H18 |
1.4126 |
0.5247 |
1.3291 |
|
1.4403 |
0.4883 |
1.3131 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
H17 |
H18 |
| C1 |
|
1.0810 |
1.0874 |
1.0854 |
2.8944 |
3.7740 |
2.5225 |
2.7540 |
3.4719 |
1.5386 |
2.1436 |
3.9350 |
4.6945 |
4.3757 |
4.1924 |
2.5373 |
2.6528 |
2.8208 |
| H2 |
1.0810 |
| 1.7571 |
1.7581 |
2.5295 |
3.3638 |
2.7366 |
3.0474 |
3.7451 |
2.1719 |
2.4923 |
4.7531 |
5.6102 |
5.0826 |
4.8883 |
3.4824 |
3.6684 |
3.7963 |
| H3 |
1.0874 |
1.7571 |
| 1.7554 |
3.3449 |
4.0849 |
2.8111 |
2.6021 |
3.7951 |
2.1768 |
3.0537 |
4.2738 |
4.9116 |
4.6273 |
4.7650 |
2.7817 |
2.9518 |
2.6294 |
| H4 |
1.0854 |
1.7581 |
1.7554 |
| 3.8522 |
4.7689 |
3.4685 |
3.7665 |
4.3086 |
2.1731 |
2.4753 |
4.1689 |
4.7887 |
4.8313 |
4.3102 |
2.7830 |
2.4538 |
3.2001 |
| O5 |
2.8944 |
2.5295 |
3.3449 |
3.8522 |
|
0.9524 |
1.4437 |
2.0825 |
2.0722 |
2.4069 |
2.5842 |
4.4267 |
5.4711 |
4.2216 |
4.5331 |
3.7879 |
4.5457 |
4.0955 |
| H6 |
3.7740 |
3.3638 |
4.0849 |
4.7689 |
0.9524 |
| 2.0264 |
2.4065 |
2.3754 |
3.2731 |
3.4717 |
5.0419 |
6.0763 |
4.6562 |
5.1849 |
4.5400 |
5.3813 |
4.7385 |
| C7 |
2.5225 |
2.7366 |
2.8111 |
3.4685 |
1.4437 |
2.0264 |
|
1.0874 |
1.0836 |
1.5295 |
2.1200 |
3.1639 |
4.1556 |
2.9389 |
3.5081 |
2.5404 |
3.4568 |
2.7498 |
| H8 |
2.7540 |
3.0474 |
2.6021 |
3.7665 |
2.0825 |
2.4065 |
1.0874 |
| 1.7623 |
2.1595 |
3.0289 |
3.5971 |
4.4364 |
3.2936 |
4.1934 |
2.8168 |
3.7447 |
2.5863 |
| H9 |
3.4719 |
3.7451 |
3.7951 |
4.3086 |
2.0722 |
2.3754 |
1.0836 |
1.7623 |
| 2.1671 |
2.4782 |
2.8080 |
3.8094 |
2.2860 |
3.0982 |
2.7577 |
3.7742 |
3.0385 |
| C10 |
1.5386 |
2.1719 |
2.1768 |
2.1731 |
2.4069 |
3.2731 |
1.5295 |
2.1595 |
2.1671 |
|
1.0860 |
2.6029 |
3.5285 |
2.9375 |
2.8283 |
1.5448 |
2.1439 |
2.1645 |
| H11 |
2.1436 |
2.4923 |
3.0537 |
2.4753 |
2.5842 |
3.4717 |
2.1200 |
3.0289 |
2.4782 |
1.0860 |
| 2.7676 |
3.7434 |
3.1848 |
2.5553 |
2.1523 |
2.5211 |
3.0471 |
| C12 |
3.9350 |
4.7531 |
4.2738 |
4.1689 |
4.4267 |
5.0419 |
3.1639 |
3.5971 |
2.8080 |
2.6029 |
2.7676 |
|
1.0851 |
1.0844 |
1.0857 |
1.5396 |
2.1461 |
2.1623 |
| H13 |
4.6945 |
5.6102 |
4.9116 |
4.7887 |
5.4711 |
6.0763 |
4.1556 |
4.4364 |
3.8094 |
3.5285 |
3.7434 |
1.0851 |
| 1.7478 |
1.7535 |
2.1726 |
2.4402 |
2.5178 |
| H14 |
4.3757 |
5.0826 |
4.6273 |
4.8313 |
4.2216 |
4.6562 |
2.9389 |
3.2936 |
2.2860 |
2.9375 |
3.1848 |
1.0844 |
1.7478 |
| 1.7541 |
2.1939 |
3.0629 |
2.5115 |
| H15 |
4.1924 |
4.8883 |
4.7650 |
4.3102 |
4.5331 |
5.1849 |
3.5081 |
4.1934 |
3.0982 |
2.8283 |
2.5553 |
1.0857 |
1.7535 |
1.7541 |
| 2.1771 |
2.5310 |
3.0669 |
| C16 |
2.5373 |
3.4824 |
2.7817 |
2.7830 |
3.7879 |
4.5400 |
2.5404 |
2.8168 |
2.7577 |
1.5448 |
2.1523 |
1.5396 |
2.1726 |
2.1939 |
2.1771 |
|
1.0857 |
1.0882 |
| H17 |
2.6528 |
3.6684 |
2.9518 |
2.4538 |
4.5457 |
5.3813 |
3.4568 |
3.7447 |
3.7742 |
2.1439 |
2.5211 |
2.1461 |
2.4402 |
3.0629 |
2.5310 |
1.0857 |
| 1.7379 |
| H18 |
2.8208 |
3.7963 |
2.6294 |
3.2001 |
4.0955 |
4.7385 |
2.7498 |
2.5863 |
3.0385 |
2.1645 |
3.0471 |
2.1623 |
2.5178 |
2.5115 |
3.0669 |
1.0882 |
1.7379 |
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Maximum atom distance is 6.0763Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
C7 |
110.605 |
|
C1 |
C10 |
C16 |
110.745 |
|
O5 |
C7 |
C10 |
108.069 |
|
C7 |
C10 |
C16 |
111.449 |
|
C10 |
C16 |
C12 |
115.100 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
H11 |
108.284 |
|
H2 |
C1 |
H3 |
108.247 |
|
H2 |
C1 |
H4 |
108.487 |
|
H2 |
C1 |
C10 |
110.796 |
|
H3 |
C1 |
H4 |
107.776 |
|
H3 |
C1 |
C10 |
110.804 |
|
H4 |
C1 |
C10 |
110.628 |
|
O5 |
C7 |
H8 |
109.927 |
|
O5 |
C7 |
H9 |
109.331 |
|
H6 |
O5 |
C7 |
113.920 |
|
C7 |
C10 |
H11 |
107.080 |
|
H8 |
C7 |
H9 |
108.526 |
|
H8 |
C7 |
C10 |
110.073 |
|
H9 |
C7 |
C10 |
110.908 |
|
C10 |
C16 |
H17 |
107.895 |
|
C10 |
C16 |
H18 |
109.350 |
|
H11 |
C10 |
C16 |
108.534 |
|
C12 |
C16 |
H17 |
108.415 |
|
C12 |
C16 |
H18 |
109.541 |
|
H13 |
C12 |
H14 |
107.342 |
|
H13 |
C12 |
H15 |
107.761 |
|
H13 |
C12 |
C16 |
110.535 |
|
H14 |
C12 |
H15 |
107.864 |
|
H14 |
C12 |
C16 |
112.291 |
|
H15 |
C12 |
C16 |
110.862 |
|
H17 |
C16 |
H18 |
106.149 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.