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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 (Butane, 1-(methylthio)-)
1A' CS
1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5329 |
-2.9934 |
0.0000 |
|
-1.6922 |
-2.9064 |
0.0000 |
| C2 |
-1.4948 |
-1.4309 |
0.0000 |
|
-0.3975 |
-2.0307 |
0.0000 |
| C3 |
1.4570 |
3.1682 |
0.0000 |
|
1.8803 |
2.9368 |
0.0000 |
| S4 |
1.8105 |
1.2977 |
0.0000 |
|
0.1150 |
2.2245 |
0.0000 |
| C5 |
0.0000 |
0.6840 |
0.0000 |
|
0.5758 |
0.3693 |
0.0000 |
| C6 |
-0.0341 |
-0.8706 |
0.0000 |
|
-0.7144 |
-0.4987 |
0.0000 |
| H7 |
2.4331 |
3.6733 |
0.0000 |
|
1.7785 |
4.0312 |
0.0000 |
| H8 |
-2.5715 |
-3.3660 |
0.0000 |
|
-1.4451 |
-3.9818 |
0.0000 |
| H9 |
-1.0238 |
-3.3937 |
0.8944 |
|
-2.3040 |
-2.6939 |
0.8944 |
| H10 |
-1.0238 |
-3.3937 |
-0.8944 |
|
-2.3040 |
-2.6939 |
-0.8944 |
| H11 |
-2.0279 |
-1.0494 |
0.8919 |
|
0.2114 |
-2.2735 |
0.8919 |
| H12 |
-2.0279 |
-1.0494 |
-0.8919 |
|
0.2114 |
-2.2735 |
-0.8919 |
| H13 |
0.8976 |
3.4495 |
0.9043 |
|
2.4191 |
2.6178 |
0.9043 |
| H14 |
0.8976 |
3.4495 |
-0.9043 |
|
2.4191 |
2.6178 |
-0.9043 |
| H15 |
0.4970 |
-1.2498 |
-0.8931 |
|
-1.3204 |
-0.2564 |
-0.8931 |
| H16 |
0.4970 |
-1.2498 |
0.8931 |
|
-1.3204 |
-0.2564 |
0.8931 |
| H17 |
-0.4954 |
1.0819 |
-0.9026 |
|
1.1781 |
0.1671 |
-0.9026 |
| H18 |
-0.4954 |
1.0819 |
0.9026 |
|
1.1781 |
0.1671 |
0.9026 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5630 |
6.8487 |
5.4399 |
3.9841 |
2.5986 |
7.7572 |
1.1034 |
1.1043 |
1.1043 |
2.1954 |
2.1954 |
6.9452 |
6.9452 |
2.8210 |
2.8210 |
4.3011 |
4.3011 |
| C2 |
1.5630 |
| 5.4648 |
4.2860 |
2.5898 |
1.5644 |
6.4406 |
2.2146 |
2.2078 |
2.2078 |
1.1069 |
1.1069 |
5.5099 |
5.5099 |
2.1903 |
2.1903 |
2.8509 |
2.8509 |
| C3 |
6.8487 |
5.4648 |
| 1.9036 |
2.8799 |
4.3052 |
1.0991 |
7.6763 |
7.0720 |
7.0720 |
5.5433 |
5.5433 |
1.0999 |
1.0999 |
4.6085 |
4.6085 |
2.9965 |
2.9965 |
| S4 |
5.4399 |
4.2860 |
1.9036 |
| 1.9116 |
2.8467 |
2.4558 |
6.3994 |
5.5536 |
5.5536 |
4.5867 |
4.5867 |
2.5062 |
2.5062 |
3.0022 |
3.0022 |
2.4856 |
2.4856 |
| C5 |
3.9841 |
2.5898 |
2.8799 |
1.9116 |
|
1.5549 |
3.8544 |
4.7974 |
4.2983 |
4.2983 |
2.8129 |
2.8129 |
3.0449 |
3.0449 |
2.1873 |
2.1873 |
1.1038 |
1.1038 |
| C6 |
2.5986 |
1.5644 |
4.3052 |
2.8467 |
1.5549 |
| 5.1705 |
3.5589 |
2.8541 |
2.8541 |
2.1915 |
2.1915 |
4.5109 |
4.5109 |
1.1061 |
1.1061 |
2.1999 |
2.1999 |
| H7 |
7.7572 |
6.4406 |
1.0991 |
2.4558 |
3.8544 |
5.1705 |
| 8.6371 |
7.9179 |
7.9179 |
6.5575 |
6.5575 |
1.7960 |
1.7960 |
5.3650 |
5.3650 |
4.0132 |
4.0132 |
| H8 |
1.1034 |
2.2146 |
7.6763 |
6.3994 |
4.7974 |
3.5589 |
8.6371 |
| 1.7878 |
1.7878 |
2.5412 |
2.5412 |
7.7009 |
7.7009 |
3.8330 |
3.8330 |
4.9909 |
4.9909 |
| H9 |
1.1043 |
2.2078 |
7.0720 |
5.5536 |
4.2983 |
2.8541 |
7.9179 |
1.7878 |
| 1.7889 |
2.5503 |
3.1137 |
7.1078 |
7.3319 |
3.1787 |
2.6285 |
4.8518 |
4.5067 |
| H10 |
1.1043 |
2.2078 |
7.0720 |
5.5536 |
4.2983 |
2.8541 |
7.9179 |
1.7878 |
1.7889 |
| 3.1137 |
2.5503 |
7.3319 |
7.1078 |
2.6285 |
3.1787 |
4.5067 |
4.8518 |
| H11 |
2.1954 |
1.1069 |
5.5433 |
4.5867 |
2.8129 |
2.1915 |
6.5575 |
2.5412 |
2.5503 |
3.1137 |
| 1.7839 |
5.3664 |
5.6590 |
3.0986 |
2.5328 |
3.1799 |
2.6251 |
| H12 |
2.1954 |
1.1069 |
5.5433 |
4.5867 |
2.8129 |
2.1915 |
6.5575 |
2.5412 |
3.1137 |
2.5503 |
1.7839 |
| 5.6590 |
5.3664 |
2.5328 |
3.0986 |
2.6251 |
3.1799 |
| H13 |
6.9452 |
5.5099 |
1.0999 |
2.5062 |
3.0449 |
4.5109 |
1.7960 |
7.7009 |
7.1078 |
7.3319 |
5.3664 |
5.6590 |
| 1.8085 |
5.0472 |
4.7164 |
3.2879 |
2.7469 |
| H14 |
6.9452 |
5.5099 |
1.0999 |
2.5062 |
3.0449 |
4.5109 |
1.7960 |
7.7009 |
7.3319 |
7.1078 |
5.6590 |
5.3664 |
1.8085 |
| 4.7164 |
5.0472 |
2.7469 |
3.2879 |
| H15 |
2.8210 |
2.1903 |
4.6085 |
3.0022 |
2.1873 |
1.1061 |
5.3650 |
3.8330 |
3.1787 |
2.6285 |
3.0986 |
2.5328 |
5.0472 |
4.7164 |
| 1.7862 |
2.5341 |
3.1059 |
| H16 |
2.8210 |
2.1903 |
4.6085 |
3.0022 |
2.1873 |
1.1061 |
5.3650 |
3.8330 |
2.6285 |
3.1787 |
2.5328 |
3.0986 |
4.7164 |
5.0472 |
1.7862 |
| 3.1059 |
2.5341 |
| H17 |
4.3011 |
2.8509 |
2.9965 |
2.4856 |
1.1038 |
2.1999 |
4.0132 |
4.9909 |
4.8518 |
4.5067 |
3.1799 |
2.6251 |
3.2879 |
2.7469 |
2.5341 |
3.1059 |
| 1.8052 |
| H18 |
4.3011 |
2.8509 |
2.9965 |
2.4856 |
1.1038 |
2.1999 |
4.0132 |
4.9909 |
4.5067 |
4.8518 |
2.6251 |
3.1799 |
2.7469 |
3.2879 |
3.1059 |
2.5341 |
1.8052 |
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Maximum atom distance is 8.6371Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.386 |
|
C2 |
C6 |
C5 |
112.245 |
|
C3 |
S4 |
C5 |
98.026 |
|
S4 |
C5 |
C6 |
109.984 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.435 |
|
C1 |
C2 |
H12 |
109.435 |
|
C2 |
C1 |
H8 |
111.136 |
|
C2 |
C1 |
H9 |
110.555 |
|
C2 |
C1 |
H10 |
110.555 |
|
C2 |
C6 |
H15 |
108.995 |
|
C2 |
C6 |
H16 |
108.995 |
|
S4 |
C3 |
H7 |
106.660 |
|
S4 |
C3 |
H13 |
110.227 |
|
S4 |
C3 |
H14 |
110.227 |
|
S4 |
C5 |
H17 |
108.015 |
|
S4 |
C5 |
H18 |
108.015 |
|
C5 |
C6 |
H15 |
109.407 |
|
C5 |
C6 |
H16 |
109.407 |
|
C6 |
C2 |
H11 |
109.042 |
|
C6 |
C2 |
H12 |
109.042 |
|
C6 |
C5 |
H17 |
110.521 |
|
C6 |
C5 |
H18 |
110.521 |
|
H7 |
C3 |
H13 |
109.523 |
|
H7 |
C3 |
H14 |
109.523 |
|
H8 |
C1 |
H9 |
108.154 |
|
H8 |
C1 |
H10 |
108.154 |
|
H9 |
C1 |
H10 |
108.184 |
|
H11 |
C2 |
H12 |
107.371 |
|
H13 |
C3 |
H14 |
110.597 |
|
H15 |
C6 |
H16 |
107.684 |
|
H17 |
C5 |
H18 |
109.714 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.