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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H12S (2-Butanethiol, 3-methyl-)
1A C1
1910171554
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3 INChIKey=BFLXFRNPNMTTAA-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1716 |
-1.6564 |
0.1185 |
|
1.2699 |
-1.5810 |
0.1348 |
| H2 |
-2.0701 |
-2.0635 |
-0.3562 |
|
2.1941 |
-1.9353 |
-0.3327 |
| H3 |
-0.3297 |
-2.3007 |
-0.1473 |
|
0.4703 |
-2.2771 |
-0.1313 |
| H4 |
-1.3082 |
-1.7173 |
1.2049 |
|
1.4039 |
-1.6270 |
1.2223 |
| C5 |
0.5398 |
1.8762 |
-0.0340 |
|
-0.6532 |
1.8395 |
-0.0485 |
| H6 |
-0.2790 |
2.5143 |
0.3135 |
|
0.1233 |
2.5285 |
0.2994 |
| H7 |
1.4626 |
2.2527 |
0.4169 |
|
-1.5997 |
2.1615 |
0.3954 |
| H8 |
0.6270 |
1.9789 |
-1.1204 |
|
-0.7404 |
1.9303 |
-1.1359 |
| S9 |
1.7742 |
-0.6198 |
-0.1000 |
|
-1.7325 |
-0.7276 |
-0.1053 |
| H10 |
2.6997 |
0.2244 |
0.3962 |
|
-2.7105 |
0.0614 |
0.3809 |
| C11 |
0.2955 |
0.4195 |
0.3518 |
|
-0.3225 |
0.4027 |
0.3477 |
| H12 |
0.1762 |
0.3410 |
1.4390 |
|
-0.2046 |
0.3380 |
1.4359 |
| C13 |
-0.9503 |
-0.2011 |
-0.3148 |
|
0.9625 |
-0.1446 |
-0.3086 |
| H14 |
-0.7795 |
-0.1837 |
-1.4004 |
|
0.7970 |
-0.1440 |
-1.3952 |
| C15 |
-2.2089 |
0.6264 |
-0.0126 |
|
2.1665 |
0.7600 |
-0.0051 |
| H16 |
-2.3609 |
0.7224 |
1.0694 |
|
2.3065 |
0.8716 |
1.0771 |
| H17 |
-2.1616 |
1.6308 |
-0.4401 |
|
2.0604 |
1.7572 |
-0.4391 |
| H18 |
-3.0916 |
0.1308 |
-0.4287 |
|
3.0802 |
0.3168 |
-0.4136 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
S9 |
H10 |
C11 |
H12 |
C13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.0947 |
1.0930 |
1.0967 |
3.9284 |
4.2696 |
4.7232 |
4.2409 |
3.1306 |
4.3129 |
2.5527 |
2.7477 |
1.5344 |
2.1517 |
2.5108 |
2.8245 |
3.4782 |
2.6796 |
| H2 |
1.0947 |
| 1.7689 |
1.7713 |
4.7368 |
4.9612 |
5.6309 |
4.9193 |
4.1145 |
5.3434 |
3.5018 |
3.7484 |
2.1735 |
2.5079 |
2.7153 |
3.1430 |
3.6964 |
2.4215 |
| H3 |
1.0930 |
1.7689 |
| 1.7682 |
4.2680 |
4.8373 |
4.9259 |
4.4919 |
2.6934 |
3.9810 |
2.8354 |
3.1226 |
2.1958 |
2.5009 |
3.4810 |
3.8400 |
4.3472 |
3.6905 |
| H4 |
1.0967 |
1.7713 |
1.7682 |
| 4.2265 |
4.4452 |
4.9049 |
4.7764 |
3.5226 |
4.5263 |
2.8045 |
2.5484 |
2.1763 |
3.0690 |
2.7904 |
2.6606 |
3.8267 |
3.0438 |
| C5 |
3.9284 |
4.7368 |
4.2680 |
4.2265 |
|
1.0947 |
1.0939 |
1.0947 |
2.7854 |
2.7530 |
1.5267 |
2.1585 |
2.5719 |
2.8020 |
3.0196 |
3.3111 |
2.7428 |
4.0484 |
| H6 |
4.2696 |
4.9612 |
4.8373 |
4.4452 |
1.0947 |
| 1.7642 |
1.7787 |
3.7696 |
3.7581 |
2.1725 |
2.4895 |
2.8669 |
3.2353 |
2.7194 |
2.8489 |
2.2119 |
3.7607 |
| H7 |
4.7232 |
5.6309 |
4.9259 |
4.9049 |
1.0939 |
1.7642 |
| 1.7710 |
2.9352 |
2.3759 |
2.1741 |
2.5207 |
3.5183 |
3.7770 |
4.0384 |
4.1697 |
3.7757 |
5.0949 |
| H8 |
4.2409 |
4.9193 |
4.4919 |
4.7764 |
1.0947 |
1.7787 |
1.7710 |
| 3.0184 |
3.1104 |
2.1700 |
3.0719 |
2.8088 |
2.5949 |
3.3315 |
3.9117 |
2.8914 |
4.2098 |
| S9 |
3.1306 |
4.1145 |
2.6934 |
3.5226 |
2.7854 |
3.7696 |
2.9352 |
3.0184 |
| 1.3473 |
1.8631 |
2.4177 |
2.7649 |
2.8988 |
4.1744 |
4.5021 |
4.5466 |
4.9344 |
| H10 |
4.3129 |
5.3434 |
3.9810 |
4.5263 |
2.7530 |
3.7581 |
2.3759 |
3.1104 |
1.3473 |
| 2.4125 |
2.7329 |
3.7429 |
3.9369 |
4.9419 |
5.1294 |
5.1292 |
5.8505 |
| C11 |
2.5527 |
3.5018 |
2.8354 |
2.8045 |
1.5267 |
2.1725 |
2.1741 |
2.1700 |
1.8631 |
2.4125 |
|
1.0965 |
1.5432 |
2.1424 |
2.5392 |
2.7682 |
2.8516 |
3.4878 |
| H12 |
2.7477 |
3.7484 |
3.1226 |
2.5484 |
2.1585 |
2.4895 |
2.5207 |
3.0719 |
2.4177 |
2.7329 |
1.0965 |
| 2.1538 |
3.0415 |
2.8066 |
2.5921 |
3.2650 |
3.7698 |
| C13 |
1.5344 |
2.1735 |
2.1958 |
2.1763 |
2.5719 |
2.8669 |
3.5183 |
2.8088 |
2.7649 |
3.7429 |
1.5432 |
2.1538 |
|
1.0991 |
1.5362 |
2.1815 |
2.1997 |
2.1699 |
| H14 |
2.1517 |
2.5079 |
2.5009 |
3.0690 |
2.8020 |
3.2353 |
3.7770 |
2.5949 |
2.8988 |
3.9369 |
2.1424 |
3.0415 |
1.0991 |
| 2.1506 |
3.0695 |
2.4748 |
2.5277 |
| C15 |
2.5108 |
2.7153 |
3.4810 |
2.7904 |
3.0196 |
2.7194 |
4.0384 |
3.3315 |
4.1744 |
4.9419 |
2.5392 |
2.8066 |
1.5362 |
2.1506 |
|
1.0969 |
1.0927 |
1.0945 |
| H16 |
2.8245 |
3.1430 |
3.8400 |
2.6606 |
3.3111 |
2.8489 |
4.1697 |
3.9117 |
4.5021 |
5.1294 |
2.7682 |
2.5921 |
2.1815 |
3.0695 |
1.0969 |
| 1.7730 |
1.7687 |
| H17 |
3.4782 |
3.6964 |
4.3472 |
3.8267 |
2.7428 |
2.2119 |
3.7757 |
2.8914 |
4.5466 |
5.1292 |
2.8516 |
3.2650 |
2.1997 |
2.4748 |
1.0927 |
1.7730 |
| 1.7650 |
| H18 |
2.6796 |
2.4215 |
3.6905 |
3.0438 |
4.0484 |
3.7607 |
5.0949 |
4.2098 |
4.9344 |
5.8505 |
3.4878 |
3.7698 |
2.1699 |
2.5277 |
1.0945 |
1.7687 |
1.7650 |
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Maximum atom distance is 5.8505Å
between atoms H10 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
C11 |
112.079 |
|
C1 |
C13 |
C15 |
109.704 |
|
C5 |
C11 |
S9 |
110.119 |
|
C5 |
C11 |
C13 |
113.816 |
|
S9 |
C11 |
C13 |
108.158 |
|
C11 |
C13 |
C15 |
111.085 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
H14 |
108.443 |
|
H2 |
C1 |
H3 |
107.911 |
|
H2 |
C1 |
H4 |
107.863 |
|
H2 |
C1 |
C13 |
110.404 |
|
H3 |
C1 |
H4 |
107.707 |
|
H3 |
C1 |
C13 |
112.290 |
|
H4 |
C1 |
C13 |
110.506 |
|
C5 |
C11 |
H12 |
109.654 |
|
H6 |
C5 |
H7 |
107.430 |
|
H6 |
C5 |
H8 |
108.663 |
|
H6 |
C5 |
C11 |
110.867 |
|
H7 |
C5 |
H8 |
108.040 |
|
H7 |
C5 |
C11 |
111.050 |
|
H8 |
C5 |
C11 |
110.672 |
|
S9 |
C11 |
H12 |
106.668 |
|
H10 |
S9 |
C11 |
96.104 |
|
C11 |
C13 |
H14 |
107.147 |
|
H12 |
C11 |
C13 |
108.159 |
|
C13 |
C15 |
H16 |
110.780 |
|
C13 |
C15 |
H17 |
112.505 |
|
C13 |
C15 |
H18 |
110.005 |
|
H14 |
C13 |
C15 |
108.242 |
|
H16 |
C15 |
H17 |
108.145 |
|
H16 |
C15 |
H18 |
107.629 |
|
H17 |
C15 |
H18 |
107.601 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.