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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1918 |
-0.4572 |
2.1626 |
|
0.0609 |
-2.4685 |
-0.4572 |
| H2 |
1.1918 |
-0.4572 |
-2.1626 |
|
-2.1194 |
1.2669 |
-0.4572 |
| H3 |
0.3376 |
-1.7306 |
-1.2887 |
|
-0.9412 |
0.9428 |
-1.7306 |
| H4 |
0.3376 |
-1.7306 |
1.2887 |
|
0.3581 |
-1.2831 |
-1.7306 |
| H5 |
2.0945 |
-1.7000 |
-1.2939 |
|
-2.4611 |
0.0617 |
-1.7000 |
| H6 |
2.0945 |
-1.7000 |
1.2939 |
|
-1.1566 |
-2.1733 |
-1.7000 |
| H7 |
0.1879 |
1.4874 |
0.8757 |
|
0.2792 |
-0.8510 |
1.4874 |
| H8 |
0.1879 |
1.4874 |
-0.8757 |
|
-0.6037 |
0.6616 |
1.4874 |
| H9 |
-1.5085 |
-0.3248 |
-0.8851 |
|
0.8567 |
1.5248 |
-0.3248 |
| H10 |
-1.5085 |
-0.3248 |
0.8851 |
|
1.7490 |
-0.0039 |
-0.3248 |
| C11 |
1.2053 |
-1.0691 |
-1.2592 |
|
-1.6757 |
0.4800 |
-1.0691 |
| C12 |
1.2053 |
-1.0691 |
1.2592 |
|
-0.4061 |
-1.6951 |
-1.0691 |
| C13 |
0.0822 |
0.8427 |
0.0000 |
|
-0.0710 |
-0.0414 |
0.8427 |
| C14 |
-1.3338 |
0.2953 |
0.0000 |
|
1.1519 |
0.6723 |
0.2953 |
| H15 |
-3.1256 |
1.0766 |
0.0000 |
|
2.6995 |
1.5756 |
1.0766 |
| O16 |
-2.2258 |
1.4034 |
0.0000 |
|
1.9223 |
1.1220 |
1.4034 |
| H17 |
2.1404 |
0.3641 |
0.0000 |
|
-1.8486 |
-1.0790 |
0.3641 |
| C18 |
1.2053 |
-0.2028 |
0.0000 |
|
-1.0409 |
-0.6076 |
-0.2028 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C11 |
C12 |
C13 |
C14 |
H15 |
O16 |
H17 |
C18 |
| H1 |
| 4.3252 |
3.7766 |
1.7649 |
3.7825 |
1.7647 |
2.5388 |
3.7444 |
4.0740 |
2.9902 |
3.4761 |
1.0912 |
2.7564 |
3.4090 |
5.0665 |
4.4518 |
2.5002 |
2.1776 |
| H2 |
4.3252 |
| 1.7649 |
3.7766 |
1.7647 |
3.7825 |
3.7444 |
2.5388 |
2.9902 |
4.0740 |
1.0912 |
3.4761 |
2.7564 |
3.4090 |
5.0665 |
4.4518 |
2.5002 |
2.1776 |
| H3 |
3.7766 |
1.7649 |
| 2.5774 |
1.7571 |
3.1237 |
3.8810 |
3.2478 |
2.3553 |
3.1796 |
1.0915 |
2.7717 |
2.8893 |
2.9255 |
4.6406 |
4.2489 |
3.0494 |
2.1789 |
| H4 |
1.7649 |
3.7766 |
2.5774 |
| 3.1237 |
1.7571 |
3.2478 |
3.8810 |
3.1796 |
2.3553 |
2.7717 |
1.0915 |
2.8893 |
2.9255 |
4.6406 |
4.2489 |
3.0494 |
2.1789 |
| H5 |
3.7825 |
1.7647 |
1.7571 |
3.1237 |
| 2.5878 |
4.3014 |
3.7376 |
3.8781 |
4.4295 |
1.0909 |
2.7762 |
3.4913 |
4.1723 |
6.0525 |
5.4745 |
2.4366 |
2.1695 |
| H6 |
1.7647 |
3.7825 |
3.1237 |
1.7571 |
2.5878 |
| 3.7376 |
4.3014 |
4.4295 |
3.8781 |
2.7762 |
1.0909 |
3.4913 |
4.1723 |
6.0525 |
5.4745 |
2.4366 |
2.1695 |
| H7 |
2.5388 |
3.7444 |
3.8810 |
3.2478 |
4.3014 |
3.7376 |
| 1.7514 |
3.0434 |
2.4823 |
3.4826 |
2.7781 |
1.0925 |
2.1221 |
3.4518 |
2.5690 |
2.4168 |
2.1584 |
| H8 |
3.7444 |
2.5388 |
3.2478 |
3.8810 |
3.7376 |
4.3014 |
1.7514 |
| 2.4823 |
3.0434 |
2.7781 |
3.4826 |
1.0925 |
2.1221 |
3.4518 |
2.5690 |
2.4168 |
2.1584 |
| H9 |
4.0740 |
2.9902 |
2.3553 |
3.1796 |
3.8781 |
4.4295 |
3.0434 |
2.4823 |
| 1.7701 |
2.8388 |
3.5379 |
2.1626 |
1.0947 |
2.3156 |
2.0699 |
3.8174 |
2.8571 |
| H10 |
2.9902 |
4.0740 |
3.1796 |
2.3553 |
4.4295 |
3.8781 |
2.4823 |
3.0434 |
1.7701 |
| 3.5379 |
2.8388 |
2.1626 |
1.0947 |
2.3156 |
2.0699 |
3.8174 |
2.8571 |
| C11 |
3.4761 |
1.0912 |
1.0915 |
2.7717 |
1.0909 |
2.7762 |
3.4826 |
2.7781 |
2.8388 |
3.5379 |
| 2.5185 |
2.5499 |
3.1455 |
4.9946 |
4.4126 |
2.1247 |
1.5285 |
| C12 |
1.0912 |
3.4761 |
2.7717 |
1.0915 |
2.7762 |
1.0909 |
2.7781 |
3.4826 |
3.5379 |
2.8388 |
2.5185 |
| 2.5499 |
3.1455 |
4.9946 |
4.4126 |
2.1247 |
1.5285 |
| C13 |
2.7564 |
2.7564 |
2.8893 |
2.8893 |
3.4913 |
3.4913 |
1.0925 |
1.0925 |
2.1626 |
2.1626 |
2.5499 |
2.5499 |
|
1.5181 |
3.2163 |
2.3751 |
2.1131 |
1.5344 |
| C14 |
3.4090 |
3.4090 |
2.9255 |
2.9255 |
4.1723 |
4.1723 |
2.1221 |
2.1221 |
1.0947 |
1.0947 |
3.1455 |
3.1455 |
1.5181 |
| 1.9548 |
1.4225 |
3.4749 |
2.5874 |
| H15 |
5.0665 |
5.0665 |
4.6406 |
4.6406 |
6.0525 |
6.0525 |
3.4518 |
3.4518 |
2.3156 |
2.3156 |
4.9946 |
4.9946 |
3.2163 |
1.9548 |
|
0.9574 |
5.3140 |
4.5159 |
| O16 |
4.4518 |
4.4518 |
4.2489 |
4.2489 |
5.4745 |
5.4745 |
2.5690 |
2.5690 |
2.0699 |
2.0699 |
4.4126 |
4.4126 |
2.3751 |
1.4225 |
0.9574 |
| 4.4882 |
3.7884 |
| H17 |
2.5002 |
2.5002 |
3.0494 |
3.0494 |
2.4366 |
2.4366 |
2.4168 |
2.4168 |
3.8174 |
3.8174 |
2.1247 |
2.1247 |
2.1131 |
3.4749 |
5.3140 |
4.4882 |
|
1.0935 |
| C18 |
2.1776 |
2.1776 |
2.1789 |
2.1789 |
2.1695 |
2.1695 |
2.1584 |
2.1584 |
2.8571 |
2.8571 |
1.5285 |
1.5285 |
1.5344 |
2.5874 |
4.5159 |
3.7884 |
1.0935 |
|
Maximum atom distance is 6.0525Å
between atoms H5 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C11 |
C18 |
C12 |
110.946 |
|
C11 |
C18 |
C13 |
112.718 |
|
C12 |
C18 |
C13 |
112.718 |
|
C13 |
C14 |
O16 |
107.701 |
|
C14 |
C13 |
C18 |
115.914 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C12 |
H4 |
107.921 |
|
H1 |
C12 |
H6 |
107.944 |
|
H1 |
C12 |
C18 |
111.360 |
|
H2 |
C11 |
H3 |
107.921 |
|
H2 |
C11 |
H5 |
107.944 |
|
H2 |
C11 |
C18 |
111.360 |
|
H3 |
C11 |
H5 |
107.253 |
|
H3 |
C11 |
C18 |
111.453 |
|
H4 |
C12 |
H6 |
107.253 |
|
H4 |
C12 |
C18 |
111.453 |
|
H5 |
C11 |
C18 |
110.734 |
|
H6 |
C12 |
C18 |
110.734 |
|
H7 |
C13 |
H8 |
106.552 |
|
H7 |
C13 |
C14 |
107.637 |
|
H7 |
C13 |
C18 |
109.345 |
|
H8 |
C13 |
C14 |
107.637 |
|
H8 |
C13 |
C18 |
109.345 |
|
H9 |
C14 |
H10 |
107.892 |
|
H9 |
C14 |
C13 |
110.681 |
|
H9 |
C14 |
O16 |
109.947 |
|
H10 |
C14 |
C13 |
110.681 |
|
H10 |
C14 |
O16 |
109.947 |
|
C11 |
C18 |
H17 |
107.086 |
|
C12 |
C18 |
H17 |
107.086 |
|
C13 |
C18 |
H17 |
105.827 |
|
C14 |
O16 |
H15 |
108.876 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.