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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 C5H12S (1-Butanethiol, 3-methyl-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 INChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6461 |
-0.4016 |
0.0000 |
|
-1.4014 |
-0.8635 |
-0.4016 |
| H2 |
2.5802 |
0.1872 |
0.0000 |
|
-2.1967 |
-1.3535 |
0.1872 |
| S3 |
-2.1978 |
1.3177 |
0.0000 |
|
1.8711 |
1.1529 |
1.3177 |
| H4 |
-3.2413 |
0.4507 |
0.0000 |
|
2.7595 |
1.7003 |
0.4507 |
| C5 |
-0.9373 |
0.0006 |
0.0000 |
|
0.7980 |
0.4917 |
0.0006 |
| C6 |
0.4771 |
0.6308 |
0.0000 |
|
-0.4062 |
-0.2503 |
0.6308 |
| C7 |
1.6461 |
-1.2802 |
1.2759 |
|
-0.7321 |
-1.9497 |
-1.2802 |
| C8 |
1.6461 |
-1.2802 |
-1.2759 |
|
-2.0707 |
0.2227 |
-1.2802 |
| H9 |
-1.0505 |
-0.6424 |
0.8874 |
|
1.3598 |
-0.2044 |
-0.6424 |
| H10 |
-1.0505 |
-0.6424 |
-0.8874 |
|
0.4288 |
1.3065 |
-0.6424 |
| H11 |
0.5813 |
1.2769 |
-0.8859 |
|
-0.9596 |
0.4493 |
1.2769 |
| H12 |
0.5813 |
1.2769 |
0.8859 |
|
-0.0301 |
-1.0592 |
1.2769 |
| H13 |
2.5357 |
-1.9234 |
-1.2954 |
|
-2.8383 |
-0.2273 |
-1.9234 |
| H14 |
2.5357 |
-1.9234 |
1.2954 |
|
-1.4792 |
-2.4330 |
-1.9234 |
| H15 |
0.7591 |
-1.9255 |
1.3089 |
|
0.0404 |
-1.5125 |
-1.9255 |
| H16 |
0.7591 |
-1.9255 |
-1.3089 |
|
-1.3329 |
0.7161 |
-1.9255 |
| H17 |
1.6526 |
-0.6544 |
2.1780 |
|
-0.2644 |
-2.7212 |
-0.6544 |
| H18 |
1.6526 |
-0.6544 |
-2.1780 |
|
-2.5495 |
0.9873 |
-0.6544 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
S3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.1041 |
4.2108 |
4.9611 |
2.6145 |
1.5595 |
1.5492 |
1.5492 |
2.8490 |
2.8490 |
2.1762 |
2.1762 |
2.1876 |
2.1876 |
2.1960 |
2.1960 |
2.1926 |
2.1926 |
| H2 |
1.1041 |
| 4.9099 |
5.8274 |
3.5224 |
2.1494 |
2.1572 |
2.1572 |
3.8285 |
3.8285 |
2.4430 |
2.4430 |
2.4768 |
2.4768 |
3.0811 |
3.0811 |
2.5124 |
2.5124 |
| S3 |
4.2108 |
4.9099 |
| 1.3567 |
1.8231 |
2.7617 |
4.8117 |
4.8117 |
2.4384 |
2.4384 |
2.9171 |
2.9171 |
5.8812 |
5.8812 |
4.5798 |
4.5798 |
4.8434 |
4.8434 |
| H4 |
4.9611 |
5.8274 |
1.3567 |
| 2.3475 |
3.7228 |
5.3395 |
5.3395 |
2.6042 |
2.6042 |
4.0099 |
4.0099 |
6.3787 |
6.3787 |
4.8334 |
4.8334 |
5.4694 |
5.4694 |
| C5 |
2.6145 |
3.5224 |
1.8231 |
2.3475 |
|
1.5485 |
3.1531 |
3.1531 |
1.1016 |
1.1016 |
2.1725 |
2.1725 |
4.1762 |
4.1762 |
2.8810 |
2.8810 |
3.4468 |
3.4468 |
| C6 |
1.5595 |
2.1494 |
2.7617 |
3.7228 |
1.5485 |
| 2.5780 |
2.5780 |
2.1776 |
2.1776 |
1.1015 |
1.1015 |
3.5269 |
3.5269 |
2.8857 |
2.8857 |
2.7887 |
2.7887 |
| C7 |
1.5492 |
2.1572 |
4.8117 |
5.3395 |
3.1531 |
2.5780 |
| 2.5517 |
2.7981 |
3.5154 |
3.5137 |
2.7973 |
2.7958 |
1.0979 |
1.0974 |
2.8079 |
1.0980 |
3.5101 |
| C8 |
1.5492 |
2.1572 |
4.8117 |
5.3395 |
3.1531 |
2.5780 |
2.5517 |
| 3.5154 |
2.7981 |
2.7973 |
3.5137 |
1.0979 |
2.7958 |
2.8079 |
1.0974 |
3.5101 |
1.0980 |
| H9 |
2.8490 |
3.8285 |
2.4384 |
2.6042 |
1.1016 |
2.1776 |
2.7981 |
3.5154 |
| 1.7747 |
3.0807 |
2.5192 |
4.3893 |
3.8299 |
2.2580 |
3.1216 |
2.9954 |
4.0869 |
| H10 |
2.8490 |
3.8285 |
2.4384 |
2.6042 |
1.1016 |
2.1776 |
3.5154 |
2.7981 |
1.7747 |
| 2.5192 |
3.0807 |
3.8299 |
4.3893 |
3.1216 |
2.2580 |
4.0869 |
2.9954 |
| H11 |
2.1762 |
2.4430 |
2.9171 |
4.0099 |
2.1725 |
1.1015 |
3.5137 |
2.7973 |
3.0807 |
2.5192 |
| 1.7719 |
3.7722 |
4.3382 |
3.8864 |
3.2351 |
3.7769 |
2.5587 |
| H12 |
2.1762 |
2.4430 |
2.9171 |
4.0099 |
2.1725 |
1.1015 |
2.7973 |
3.5137 |
2.5192 |
3.0807 |
1.7719 |
| 4.3382 |
3.7722 |
3.2351 |
3.8864 |
2.5587 |
3.7769 |
| H13 |
2.1876 |
2.4768 |
5.8812 |
6.3787 |
4.1762 |
3.5269 |
2.7958 |
1.0979 |
4.3893 |
3.8299 |
3.7722 |
4.3382 |
| 2.5908 |
3.1526 |
1.7767 |
3.8019 |
1.7802 |
| H14 |
2.1876 |
2.4768 |
5.8812 |
6.3787 |
4.1762 |
3.5269 |
1.0979 |
2.7958 |
3.8299 |
4.3893 |
4.3382 |
3.7722 |
2.5908 |
| 1.7767 |
3.1526 |
1.7802 |
3.8019 |
| H15 |
2.1960 |
3.0811 |
4.5798 |
4.8334 |
2.8810 |
2.8857 |
1.0974 |
2.8079 |
2.2580 |
3.1216 |
3.8864 |
3.2351 |
3.1526 |
1.7767 |
| 2.6178 |
1.7803 |
3.8174 |
| H16 |
2.1960 |
3.0811 |
4.5798 |
4.8334 |
2.8810 |
2.8857 |
2.8079 |
1.0974 |
3.1216 |
2.2580 |
3.2351 |
3.8864 |
1.7767 |
3.1526 |
2.6178 |
| 3.8174 |
1.7803 |
| H17 |
2.1926 |
2.5124 |
4.8434 |
5.4694 |
3.4468 |
2.7887 |
1.0980 |
3.5101 |
2.9954 |
4.0869 |
3.7769 |
2.5587 |
3.8019 |
1.7802 |
1.7803 |
3.8174 |
| 4.3560 |
| H18 |
2.1926 |
2.5124 |
4.8434 |
5.4694 |
3.4468 |
2.7887 |
3.5101 |
1.0980 |
4.0869 |
2.9954 |
2.5587 |
3.7769 |
1.7802 |
3.8019 |
3.8174 |
1.7803 |
4.3560 |
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Maximum atom distance is 6.3787Å
between atoms H4 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
C5 |
114.537 |
|
S3 |
C5 |
C6 |
109.724 |
|
C6 |
C1 |
C7 |
112.052 |
|
C6 |
C1 |
C8 |
112.052 |
|
C7 |
C1 |
C8 |
110.890 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H11 |
108.509 |
|
C1 |
C6 |
H12 |
108.509 |
|
C1 |
C7 |
H14 |
110.300 |
|
C1 |
C7 |
H15 |
110.995 |
|
C1 |
C7 |
H17 |
110.693 |
|
C1 |
C8 |
H13 |
110.300 |
|
C1 |
C8 |
H16 |
110.995 |
|
C1 |
C8 |
H18 |
110.693 |
|
H2 |
C1 |
C6 |
106.332 |
|
H2 |
C1 |
C7 |
107.603 |
|
H2 |
C1 |
C8 |
107.603 |
|
S3 |
C5 |
H9 |
110.526 |
|
S3 |
C5 |
H10 |
110.526 |
|
H4 |
S3 |
C5 |
94.015 |
|
C5 |
C6 |
H11 |
108.972 |
|
C5 |
C6 |
H12 |
108.972 |
|
C6 |
C5 |
H9 |
109.352 |
|
C6 |
C5 |
H10 |
109.352 |
|
H9 |
C5 |
H10 |
107.316 |
|
H11 |
C6 |
H12 |
107.089 |
|
H13 |
C8 |
H16 |
108.057 |
|
H13 |
C8 |
H18 |
108.329 |
|
H14 |
C7 |
H15 |
108.057 |
|
H14 |
C7 |
H17 |
108.329 |
|
H15 |
C7 |
H17 |
108.375 |
|
H16 |
C8 |
H18 |
108.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.