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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 C4H9SH (1-Butanethiol)
1A' CS
1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.4090 |
-1.9298 |
0.0000 |
|
-0.9622 |
2.1871 |
0.0000 |
| C2 |
-0.2739 |
-0.9984 |
0.0000 |
|
-1.0010 |
0.2641 |
0.0000 |
| C3 |
0.0000 |
0.5406 |
0.0000 |
|
0.4676 |
-0.2713 |
0.0000 |
| C4 |
-1.3355 |
1.3674 |
0.0000 |
|
0.5125 |
-1.8414 |
0.0000 |
| C5 |
-1.0690 |
2.9155 |
0.0000 |
|
1.9854 |
-2.3877 |
0.0000 |
| H6 |
0.8816 |
-3.2127 |
0.0000 |
|
-2.3365 |
2.3747 |
0.0000 |
| H7 |
-0.8412 |
-1.2914 |
0.9079 |
|
-1.5392 |
-0.0796 |
0.9079 |
| H8 |
-0.8412 |
-1.2914 |
-0.9079 |
|
-1.5392 |
-0.0796 |
-0.9079 |
| H9 |
0.5998 |
0.8129 |
-0.8983 |
|
1.0041 |
0.1109 |
-0.8983 |
| H10 |
0.5998 |
0.8129 |
0.8983 |
|
1.0041 |
0.1109 |
0.8983 |
| H11 |
-1.9374 |
1.0930 |
0.8974 |
|
-0.0268 |
-2.2243 |
0.8974 |
| H12 |
-1.9374 |
1.0930 |
-0.8974 |
|
-0.0268 |
-2.2243 |
-0.8974 |
| H13 |
-2.0236 |
3.4848 |
0.0000 |
|
1.9988 |
-3.4990 |
0.0000 |
| H14 |
-0.4870 |
3.2126 |
0.8999 |
|
2.5345 |
-2.0334 |
0.8999 |
| H15 |
-0.4870 |
3.2126 |
-0.8999 |
|
2.5345 |
-2.0334 |
-0.8999 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.9234 |
2.8440 |
4.2900 |
5.4422 |
1.3871 |
2.5090 |
2.5090 |
2.9974 |
2.9974 |
4.5980 |
4.5980 |
6.4109 |
5.5542 |
5.5542 |
| C2 |
1.9234 |
|
1.5631 |
2.5930 |
3.9938 |
2.4976 |
1.1100 |
1.1100 |
2.2025 |
2.2025 |
2.8190 |
2.8190 |
4.8125 |
4.3114 |
4.3114 |
| C3 |
2.8440 |
1.5631 |
|
1.5707 |
2.6044 |
3.8554 |
2.2109 |
2.2109 |
1.1139 |
1.1139 |
2.2055 |
2.2055 |
3.5725 |
2.8613 |
2.8613 |
| C4 |
4.2900 |
2.5930 |
1.5707 |
|
1.5709 |
5.0884 |
2.8527 |
2.8527 |
2.2045 |
2.2045 |
1.1148 |
1.1148 |
2.2264 |
2.2215 |
2.2215 |
| C5 |
5.4422 |
3.9938 |
2.6044 |
1.5709 |
| 6.4311 |
4.3098 |
4.3098 |
2.8306 |
2.8306 |
2.2093 |
2.2093 |
1.1114 |
1.1121 |
1.1121 |
| H6 |
1.3871 |
2.4976 |
3.8554 |
5.0884 |
6.4311 |
| 2.7356 |
2.7356 |
4.1342 |
4.1342 |
5.2241 |
5.2241 |
7.3004 |
6.6308 |
6.6308 |
| H7 |
2.5090 |
1.1100 |
2.2109 |
2.8527 |
4.3098 |
2.7356 |
| 1.8157 |
3.1252 |
2.5505 |
2.6244 |
3.1853 |
5.0034 |
4.5180 |
4.8662 |
| H8 |
2.5090 |
1.1100 |
2.2109 |
2.8527 |
4.3098 |
2.7356 |
1.8157 |
| 2.5505 |
3.1252 |
3.1853 |
2.6244 |
5.0034 |
4.8662 |
4.5180 |
| H9 |
2.9974 |
2.2025 |
1.1139 |
2.2045 |
2.8306 |
4.1342 |
3.1252 |
2.5505 |
| 1.7966 |
3.1209 |
2.5526 |
3.8506 |
3.1896 |
2.6343 |
| H10 |
2.9974 |
2.2025 |
1.1139 |
2.2045 |
2.8306 |
4.1342 |
2.5505 |
3.1252 |
1.7966 |
| 2.5526 |
3.1209 |
3.8506 |
2.6343 |
3.1896 |
| H11 |
4.5980 |
2.8190 |
2.2055 |
1.1148 |
2.2093 |
5.2241 |
2.6244 |
3.1853 |
3.1209 |
2.5526 |
| 1.7948 |
2.5560 |
2.5683 |
3.1348 |
| H12 |
4.5980 |
2.8190 |
2.2055 |
1.1148 |
2.2093 |
5.2241 |
3.1853 |
2.6244 |
2.5526 |
3.1209 |
1.7948 |
| 2.5560 |
3.1348 |
2.5683 |
| H13 |
6.4109 |
4.8125 |
3.5725 |
2.2264 |
1.1114 |
7.3004 |
5.0034 |
5.0034 |
3.8506 |
3.8506 |
2.5560 |
2.5560 |
| 1.8013 |
1.8013 |
| H14 |
5.5542 |
4.3114 |
2.8613 |
2.2215 |
1.1121 |
6.6308 |
4.5180 |
4.8662 |
3.1896 |
2.6343 |
2.5683 |
3.1348 |
1.8013 |
| 1.7998 |
| H15 |
5.5542 |
4.3114 |
2.8613 |
2.2215 |
1.1121 |
6.6308 |
4.8662 |
4.5180 |
2.6343 |
3.1896 |
3.1348 |
2.5683 |
1.8013 |
1.7998 |
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Maximum atom distance is 7.3004Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
108.874 |
|
C2 |
C3 |
C4 |
111.670 |
|
C3 |
C4 |
C5 |
111.990 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
108.623 |
|
S1 |
C2 |
H8 |
108.623 |
|
C2 |
S1 |
H6 |
96.615 |
|
C2 |
C3 |
H9 |
109.575 |
|
C2 |
C3 |
H10 |
109.575 |
|
C3 |
C2 |
H7 |
110.458 |
|
C3 |
C2 |
H8 |
110.458 |
|
C3 |
C4 |
H11 |
109.239 |
|
C3 |
C4 |
H12 |
109.239 |
|
C4 |
C3 |
H9 |
109.215 |
|
C4 |
C3 |
H10 |
109.215 |
|
C4 |
C5 |
H13 |
111.041 |
|
C4 |
C5 |
H14 |
110.617 |
|
C4 |
C5 |
H15 |
110.617 |
|
C5 |
C4 |
H11 |
109.519 |
|
C5 |
C4 |
H12 |
109.519 |
|
H7 |
C2 |
H8 |
109.756 |
|
H9 |
C3 |
H10 |
107.494 |
|
H11 |
C4 |
H12 |
107.214 |
|
H13 |
C5 |
H14 |
108.213 |
|
H13 |
C5 |
H15 |
108.213 |
|
H14 |
C5 |
H15 |
108.034 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.