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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
B97D3/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7758 |
1.6991 |
-0.0127 |
|
0.8308 |
1.6726 |
-0.0354 |
| H2 |
-1.8177 |
1.6355 |
-0.3402 |
|
1.8666 |
1.5721 |
-0.3730 |
| H3 |
-0.7687 |
1.9433 |
1.0596 |
|
0.8430 |
1.9258 |
1.0348 |
| H4 |
-0.2892 |
2.5243 |
-0.5481 |
|
0.3659 |
2.5089 |
-0.5729 |
| O5 |
-2.1021 |
-0.8739 |
-0.2426 |
|
2.0697 |
-0.9444 |
-0.2567 |
| H6 |
-2.5769 |
-1.5934 |
0.1893 |
|
2.5252 |
-1.6755 |
0.1765 |
| C7 |
-0.8043 |
-0.7952 |
0.3640 |
|
0.7816 |
-0.8181 |
0.3625 |
| H8 |
-0.8850 |
-0.6250 |
1.4546 |
|
0.8794 |
-0.6416 |
1.4508 |
| H9 |
-0.2521 |
-1.7363 |
0.2080 |
|
0.1973 |
-1.7419 |
0.2204 |
| C10 |
-0.0435 |
0.3733 |
-0.2661 |
|
0.0529 |
0.3694 |
-0.2698 |
| H11 |
-0.0219 |
0.1880 |
-1.3521 |
|
0.0137 |
0.1760 |
-1.3539 |
| C12 |
2.3038 |
-0.7389 |
-0.1720 |
|
-2.3284 |
-0.6643 |
-0.1418 |
| H13 |
3.3438 |
-0.5683 |
0.1335 |
|
-3.3590 |
-0.4571 |
0.1729 |
| H14 |
1.9806 |
-1.6826 |
0.2836 |
|
-2.0315 |
-1.6143 |
0.3185 |
| H15 |
2.2933 |
-0.8751 |
-1.2618 |
|
-2.3340 |
-0.8098 |
-1.2305 |
| C16 |
1.4115 |
0.4404 |
0.2397 |
|
-1.3938 |
0.4884 |
0.2504 |
| H17 |
1.8558 |
1.3713 |
-0.1407 |
|
-1.8113 |
1.4303 |
-0.1334 |
| H18 |
1.4043 |
0.5374 |
1.3372 |
|
-1.3718 |
0.5943 |
1.3469 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
H17 |
H18 |
| C1 |
|
1.0941 |
1.0998 |
1.0974 |
2.9039 |
3.7584 |
2.5228 |
2.7507 |
3.4821 |
1.5357 |
2.1555 |
3.9310 |
4.7046 |
4.3728 |
4.1960 |
2.5362 |
2.6550 |
2.8151 |
| H2 |
1.0941 |
| 1.7762 |
1.7804 |
2.5273 |
3.3589 |
2.7260 |
3.0333 |
3.7577 |
2.1786 |
2.5188 |
4.7595 |
5.6323 |
5.0820 |
4.9044 |
3.4918 |
3.6884 |
3.7949 |
| H3 |
1.0998 |
1.7762 |
| 1.7755 |
3.3780 |
4.0664 |
2.8257 |
2.6011 |
3.8121 |
2.1791 |
3.0750 |
4.2604 |
4.9070 |
4.6161 |
4.7653 |
2.7721 |
2.9421 |
2.6030 |
| H4 |
1.0974 |
1.7804 |
1.7755 |
| 3.8637 |
4.7679 |
3.4809 |
3.7794 |
4.3274 |
2.1833 |
2.4852 |
4.1849 |
4.8195 |
4.8521 |
4.3284 |
2.8029 |
2.4691 |
3.2203 |
| O5 |
2.9039 |
2.5273 |
3.3780 |
3.8637 |
|
0.9641 |
1.4348 |
2.1033 |
2.0903 |
2.4071 |
2.5858 |
4.4086 |
5.4675 |
4.1952 |
4.5121 |
3.7823 |
4.5516 |
4.0967 |
| H6 |
3.7584 |
3.3589 |
4.0664 |
4.7679 |
0.9641 |
| 1.9519 |
2.3240 |
2.3292 |
3.2393 |
3.4753 |
4.9681 |
6.0090 |
4.5594 |
5.1323 |
4.4773 |
5.3429 |
4.6592 |
| C7 |
2.5228 |
2.7260 |
2.8257 |
3.4809 |
1.4348 |
1.9519 |
|
1.1068 |
1.1022 |
1.5301 |
2.1269 |
3.1544 |
4.1606 |
2.9240 |
3.4992 |
2.5401 |
3.4676 |
2.7570 |
| H8 |
2.7507 |
3.0333 |
2.6011 |
3.7794 |
2.1033 |
2.3240 |
1.1068 |
| 1.7860 |
2.1600 |
3.0469 |
3.5815 |
4.4307 |
3.2714 |
4.1885 |
2.8080 |
3.7473 |
2.5702 |
| H9 |
3.4821 |
3.7577 |
3.8121 |
4.3274 |
2.0903 |
2.3292 |
1.1022 |
1.7860 |
| 2.1722 |
2.4880 |
2.7698 |
3.7816 |
2.2347 |
3.0629 |
2.7398 |
3.7712 |
3.0313 |
| C10 |
1.5357 |
2.1786 |
2.1791 |
2.1833 |
2.4071 |
3.2393 |
1.5301 |
2.1600 |
2.1722 |
|
1.1019 |
2.5991 |
3.5384 |
2.9370 |
2.8303 |
1.5419 |
2.1493 |
2.1666 |
| H11 |
2.1555 |
2.5188 |
3.0750 |
2.4852 |
2.5858 |
3.4753 |
2.1269 |
3.0469 |
2.4880 |
1.1019 |
| 2.7678 |
3.7559 |
3.1914 |
2.5492 |
2.1570 |
2.5286 |
3.0641 |
| C12 |
3.9310 |
4.7595 |
4.2604 |
4.1849 |
4.4086 |
4.9681 |
3.1544 |
3.5815 |
2.7698 |
2.5991 |
2.7678 |
|
1.0973 |
1.0966 |
1.0984 |
1.5350 |
2.1574 |
2.1715 |
| H13 |
4.7046 |
5.6323 |
4.9070 |
4.8195 |
5.4675 |
6.0090 |
4.1606 |
4.4307 |
3.7816 |
3.5384 |
3.7559 |
1.0973 |
| 1.7670 |
1.7733 |
2.1823 |
2.4600 |
2.5363 |
| H14 |
4.3728 |
5.0820 |
4.6161 |
4.8521 |
4.1952 |
4.5594 |
2.9240 |
3.2714 |
2.2347 |
2.9370 |
3.1914 |
1.0966 |
1.7670 |
| 1.7714 |
2.1984 |
3.0858 |
2.5241 |
| H15 |
4.1960 |
4.9044 |
4.7653 |
4.3284 |
4.5121 |
5.1323 |
3.4992 |
4.1885 |
3.0629 |
2.8303 |
2.5492 |
1.0984 |
1.7733 |
1.7714 |
| 2.1823 |
2.5485 |
3.0888 |
| C16 |
2.5362 |
3.4918 |
2.7721 |
2.8029 |
3.7823 |
4.4773 |
2.5401 |
2.8080 |
2.7398 |
1.5419 |
2.1570 |
1.5350 |
2.1823 |
2.1984 |
2.1823 |
|
1.0994 |
1.1018 |
| H17 |
2.6550 |
3.6884 |
2.9421 |
2.4691 |
4.5516 |
5.3429 |
3.4676 |
3.7473 |
3.7712 |
2.1493 |
2.5286 |
2.1574 |
2.4600 |
3.0858 |
2.5485 |
1.0994 |
| 1.7560 |
| H18 |
2.8151 |
3.7949 |
2.6030 |
3.2203 |
4.0967 |
4.6592 |
2.7570 |
2.5702 |
3.0313 |
2.1666 |
3.0641 |
2.1715 |
2.5363 |
2.5241 |
3.0888 |
1.1018 |
1.7560 |
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Maximum atom distance is 6.0090Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
C7 |
110.956 |
|
C1 |
C10 |
C16 |
110.929 |
|
O5 |
C7 |
C10 |
108.997 |
|
C7 |
C10 |
C16 |
111.783 |
|
C10 |
C16 |
C12 |
115.514 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
H11 |
108.384 |
|
H2 |
C1 |
H3 |
108.053 |
|
H2 |
C1 |
H4 |
108.590 |
|
H2 |
C1 |
C10 |
110.983 |
|
H3 |
C1 |
H4 |
107.724 |
|
H3 |
C1 |
C10 |
110.422 |
|
H4 |
C1 |
C10 |
110.956 |
|
O5 |
C7 |
H8 |
111.089 |
|
O5 |
C7 |
H9 |
109.946 |
|
H6 |
O5 |
C7 |
107.618 |
|
C7 |
C10 |
H11 |
106.575 |
|
H8 |
C7 |
H9 |
107.646 |
|
H8 |
C7 |
C10 |
108.895 |
|
H9 |
C7 |
C10 |
110.256 |
|
C10 |
C16 |
H17 |
107.805 |
|
C10 |
C16 |
H18 |
108.878 |
|
H11 |
C10 |
C16 |
108.014 |
|
C12 |
C16 |
H17 |
108.676 |
|
C12 |
C16 |
H18 |
109.784 |
|
H13 |
C12 |
H14 |
107.225 |
|
H13 |
C12 |
H15 |
107.681 |
|
H13 |
C12 |
C16 |
110.998 |
|
H14 |
C12 |
H15 |
107.608 |
|
H14 |
C12 |
C16 |
112.276 |
|
H15 |
C12 |
C16 |
110.843 |
|
H17 |
C16 |
H18 |
105.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.