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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, 3-methyl-)
1A' CS
1910171554
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 INChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2686 |
-0.3576 |
2.1896 |
|
-0.1282 |
-2.5273 |
-0.3576 |
| H2 |
1.2686 |
-0.3576 |
-2.1896 |
|
-2.1288 |
1.3683 |
-0.3576 |
| H3 |
0.4947 |
-1.7098 |
-1.3288 |
|
-1.0471 |
0.9560 |
-1.7098 |
| H4 |
0.4947 |
-1.7098 |
1.3288 |
|
0.1669 |
-1.4080 |
-1.7098 |
| H5 |
2.2615 |
-1.5416 |
-1.3047 |
|
-2.6078 |
0.1275 |
-1.5416 |
| H6 |
2.2615 |
-1.5416 |
1.3047 |
|
-1.4158 |
-2.1937 |
-1.5416 |
| H7 |
0.0507 |
1.5090 |
0.8838 |
|
0.3586 |
-0.8094 |
1.5090 |
| H8 |
0.0507 |
1.5090 |
-0.8838 |
|
-0.4489 |
0.7631 |
1.5090 |
| H9 |
-1.5013 |
-0.4677 |
-0.8928 |
|
0.9277 |
1.4800 |
-0.4677 |
| H10 |
-1.5013 |
-0.4677 |
0.8928 |
|
1.7434 |
-0.1083 |
-0.4677 |
| C11 |
1.3159 |
-0.9755 |
-1.2778 |
|
-1.7543 |
0.5356 |
-0.9755 |
| C12 |
1.3159 |
-0.9755 |
1.2778 |
|
-0.5868 |
-1.7378 |
-0.9755 |
| C13 |
0.0000 |
0.8487 |
0.0000 |
|
0.0000 |
0.0000 |
0.8487 |
| C14 |
-1.3831 |
0.1794 |
0.0000 |
|
1.2304 |
0.6318 |
0.1794 |
| H15 |
-3.2427 |
0.8175 |
0.0000 |
|
2.8845 |
1.4813 |
0.8175 |
| O16 |
-2.3626 |
1.2407 |
0.0000 |
|
2.1016 |
1.0793 |
1.2407 |
| H17 |
2.1184 |
0.5563 |
0.0000 |
|
-1.8844 |
-0.9677 |
0.5563 |
| C18 |
1.2307 |
-0.1044 |
0.0000 |
|
-1.0947 |
-0.5622 |
-0.1044 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C11 |
C12 |
C13 |
C14 |
H15 |
O16 |
H17 |
C18 |
| H1 |
| 4.3793 |
3.8479 |
1.7800 |
3.8207 |
1.7807 |
2.5832 |
3.7966 |
4.1456 |
3.0605 |
3.5224 |
1.1025 |
2.8034 |
3.4806 |
5.1504 |
4.5315 |
2.5203 |
2.2046 |
| H2 |
4.3793 |
| 1.7800 |
3.8479 |
1.7807 |
3.8207 |
3.7966 |
2.5832 |
3.0605 |
4.1456 |
1.1025 |
3.5224 |
2.8034 |
3.4806 |
5.1504 |
4.5315 |
2.5203 |
2.2046 |
| H3 |
3.8479 |
1.7800 |
| 2.6575 |
1.7749 |
3.1757 |
3.9311 |
3.2796 |
2.3911 |
3.2345 |
1.1027 |
2.8298 |
2.9251 |
2.9768 |
4.7033 |
4.3168 |
3.0882 |
2.2101 |
| H4 |
1.7800 |
3.8479 |
2.6575 |
| 3.1757 |
1.7749 |
3.2796 |
3.9311 |
3.2345 |
2.3911 |
2.8298 |
1.1027 |
2.9251 |
2.9768 |
4.7033 |
4.3168 |
3.0882 |
2.2101 |
| H5 |
3.8207 |
1.7807 |
1.7749 |
3.1757 |
| 2.6094 |
4.3570 |
3.7909 |
3.9347 |
4.4879 |
1.1024 |
2.8078 |
3.5398 |
4.2365 |
6.1289 |
5.5521 |
2.4746 |
2.1978 |
| H6 |
1.7807 |
3.8207 |
3.1757 |
1.7749 |
2.6094 |
| 3.7909 |
4.3570 |
4.4879 |
3.9347 |
2.8078 |
1.1024 |
3.5398 |
4.2365 |
6.1289 |
5.5521 |
2.4746 |
2.1978 |
| H7 |
2.5832 |
3.7966 |
3.9311 |
3.2796 |
4.3570 |
3.7909 |
| 1.7677 |
3.0778 |
2.5133 |
3.5280 |
2.8158 |
1.1044 |
2.1459 |
3.4793 |
2.5840 |
2.4422 |
2.1855 |
| H8 |
3.7966 |
2.5832 |
3.2796 |
3.9311 |
3.7909 |
4.3570 |
1.7677 |
| 2.5133 |
3.0778 |
2.8158 |
3.5280 |
1.1044 |
2.1459 |
3.4793 |
2.5840 |
2.4422 |
2.1855 |
| H9 |
4.1456 |
3.0605 |
2.3911 |
3.2345 |
3.9347 |
4.4879 |
3.0778 |
2.5133 |
| 1.7855 |
2.8884 |
3.5925 |
2.1872 |
1.1090 |
2.3412 |
2.1112 |
3.8663 |
2.8971 |
| H10 |
3.0605 |
4.1456 |
3.2345 |
2.3911 |
4.4879 |
3.9347 |
2.5133 |
3.0778 |
1.7855 |
| 3.5925 |
2.8884 |
2.1872 |
1.1090 |
2.3412 |
2.1112 |
3.8663 |
2.8971 |
| C11 |
3.5224 |
1.1025 |
1.1027 |
2.8298 |
1.1024 |
2.8078 |
3.5280 |
2.8158 |
2.8884 |
3.5925 |
| 2.5556 |
2.5869 |
3.2018 |
5.0625 |
4.4806 |
2.1502 |
1.5489 |
| C12 |
1.1025 |
3.5224 |
2.8298 |
1.1027 |
2.8078 |
1.1024 |
2.8158 |
3.5280 |
3.5925 |
2.8884 |
2.5556 |
| 2.5869 |
3.2018 |
5.0625 |
4.4806 |
2.1502 |
1.5489 |
| C13 |
2.8034 |
2.8034 |
2.9251 |
2.9251 |
3.5398 |
3.5398 |
1.1044 |
1.1044 |
2.1872 |
2.1872 |
2.5869 |
2.5869 |
|
1.5365 |
3.2428 |
2.3949 |
2.1385 |
1.5565 |
| C14 |
3.4806 |
3.4806 |
2.9768 |
2.9768 |
4.2365 |
4.2365 |
2.1459 |
2.1459 |
1.1090 |
1.1090 |
3.2018 |
3.2018 |
1.5365 |
| 1.9660 |
1.4441 |
3.5217 |
2.6291 |
| H15 |
5.1504 |
5.1504 |
4.7033 |
4.7033 |
6.1289 |
6.1289 |
3.4793 |
3.4793 |
2.3412 |
2.3412 |
5.0625 |
5.0625 |
3.2428 |
1.9660 |
|
0.9765 |
5.3674 |
4.5673 |
| O16 |
4.5315 |
4.5315 |
4.3168 |
4.3168 |
5.5521 |
5.5521 |
2.5840 |
2.5840 |
2.1112 |
2.1112 |
4.4806 |
4.4806 |
2.3949 |
1.4441 |
0.9765 |
| 4.5329 |
3.8367 |
| H17 |
2.5203 |
2.5203 |
3.0882 |
3.0882 |
2.4746 |
2.4746 |
2.4422 |
2.4422 |
3.8663 |
3.8663 |
2.1502 |
2.1502 |
2.1385 |
3.5217 |
5.3674 |
4.5329 |
|
1.1066 |
| C18 |
2.2046 |
2.2046 |
2.2101 |
2.2101 |
2.1978 |
2.1978 |
2.1855 |
2.1855 |
2.8971 |
2.8971 |
1.5489 |
1.5489 |
1.5565 |
2.6291 |
4.5673 |
3.8367 |
1.1066 |
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Maximum atom distance is 6.1289Å
between atoms H5 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C11 |
C18 |
C12 |
111.176 |
|
C11 |
C18 |
C13 |
112.824 |
|
C12 |
C18 |
C13 |
112.824 |
|
C13 |
C14 |
O16 |
106.884 |
|
C14 |
C13 |
C18 |
116.424 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C12 |
H4 |
107.640 |
|
H1 |
C12 |
H6 |
107.724 |
|
H1 |
C12 |
C18 |
111.390 |
|
H2 |
C11 |
H3 |
107.640 |
|
H2 |
C11 |
H5 |
107.724 |
|
H2 |
C11 |
C18 |
111.390 |
|
H3 |
C11 |
H5 |
107.201 |
|
H3 |
C11 |
C18 |
111.816 |
|
H4 |
C12 |
H6 |
107.201 |
|
H4 |
C12 |
C18 |
111.816 |
|
H5 |
C11 |
C18 |
110.861 |
|
H6 |
C12 |
C18 |
110.861 |
|
H7 |
C13 |
H8 |
106.310 |
|
H7 |
C13 |
C14 |
107.563 |
|
H7 |
C13 |
C18 |
109.255 |
|
H8 |
C13 |
C14 |
107.563 |
|
H8 |
C13 |
C18 |
109.255 |
|
H9 |
C14 |
H10 |
107.228 |
|
H9 |
C14 |
C13 |
110.497 |
|
H9 |
C14 |
O16 |
110.886 |
|
H10 |
C14 |
C13 |
110.497 |
|
H10 |
C14 |
O16 |
110.886 |
|
C11 |
C18 |
H17 |
106.957 |
|
C12 |
C18 |
H17 |
106.957 |
|
C13 |
C18 |
H17 |
105.588 |
|
C14 |
O16 |
H15 |
107.028 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.