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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8811 |
-2.0612 |
0.0000 |
|
3.5326 |
0.2641 |
0.0000 |
| C2 |
-2.1987 |
-0.7001 |
0.0000 |
|
2.2423 |
-0.5443 |
0.0000 |
| C3 |
2.3041 |
2.1097 |
0.0000 |
|
-3.0649 |
-0.6053 |
0.0000 |
| S4 |
1.8080 |
0.3709 |
0.0000 |
|
-1.7375 |
0.6226 |
0.0000 |
| C5 |
0.0000 |
0.5620 |
0.0000 |
|
-0.2920 |
-0.4802 |
0.0000 |
| C6 |
-0.6761 |
-0.8001 |
0.0000 |
|
0.9934 |
0.3323 |
0.0000 |
| H7 |
3.3932 |
2.1304 |
0.0000 |
|
-4.0061 |
-0.0571 |
0.0000 |
| H8 |
-3.9681 |
-1.9621 |
0.0000 |
|
4.4099 |
-0.3854 |
0.0000 |
| H9 |
-2.6011 |
-2.6434 |
0.8811 |
|
3.5959 |
0.9070 |
0.8811 |
| H10 |
-2.6011 |
-2.6434 |
-0.8811 |
|
3.5959 |
0.9070 |
-0.8811 |
| H11 |
-2.5234 |
-0.1275 |
0.8749 |
|
2.2223 |
-1.2023 |
0.8749 |
| H12 |
-2.5234 |
-0.1275 |
-0.8749 |
|
2.2223 |
-1.2023 |
-0.8749 |
| H13 |
1.9435 |
2.6230 |
0.8921 |
|
-3.0235 |
-1.2313 |
0.8921 |
| H14 |
1.9435 |
2.6230 |
-0.8921 |
|
-3.0235 |
-1.2313 |
-0.8921 |
| H15 |
-0.3469 |
-1.3677 |
-0.8760 |
|
1.0070 |
0.9883 |
-0.8760 |
| H16 |
-0.3469 |
-1.3677 |
0.8760 |
|
1.0070 |
0.9883 |
0.8760 |
| H17 |
-0.2934 |
1.1340 |
-0.8844 |
|
-0.3386 |
-1.1213 |
-0.8844 |
| H18 |
-0.2934 |
1.1340 |
0.8844 |
|
-0.3386 |
-1.1213 |
0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5226 |
6.6545 |
5.2823 |
3.8964 |
2.5401 |
7.5456 |
1.0915 |
1.0926 |
1.0926 |
2.1524 |
2.1524 |
6.7834 |
6.7834 |
2.7696 |
2.7696 |
4.2057 |
4.2057 |
| C2 |
1.5226 |
| 5.3075 |
4.1473 |
2.5352 |
1.5258 |
6.2674 |
2.1734 |
2.1714 |
2.1714 |
1.0949 |
1.0949 |
5.3848 |
5.3848 |
2.1546 |
2.1546 |
2.7886 |
2.7886 |
| C3 |
6.6545 |
5.3075 |
| 1.8082 |
2.7757 |
4.1652 |
1.0892 |
7.4780 |
6.8869 |
6.8869 |
5.3922 |
5.3922 |
1.0906 |
1.0906 |
4.4595 |
4.4595 |
2.9122 |
2.9122 |
| S4 |
5.2823 |
4.1473 |
1.8082 |
| 1.8181 |
2.7463 |
2.3683 |
6.2294 |
5.4132 |
5.4132 |
4.4469 |
4.4469 |
2.4262 |
2.4262 |
2.9040 |
2.9040 |
2.4042 |
2.4042 |
| C5 |
3.8964 |
2.5352 |
2.7757 |
1.8181 |
|
1.5207 |
3.7381 |
4.7029 |
4.2210 |
4.2210 |
2.7584 |
2.7584 |
2.9700 |
2.9700 |
2.1474 |
2.1474 |
1.0933 |
1.0933 |
| C6 |
2.5401 |
1.5258 |
4.1652 |
2.7463 |
1.5207 |
| 5.0147 |
3.4910 |
2.8071 |
2.8071 |
2.1518 |
2.1518 |
4.4018 |
4.4018 |
1.0945 |
1.0945 |
2.1609 |
2.1609 |
| H7 |
7.5456 |
6.2674 |
1.0892 |
2.3683 |
3.7381 |
5.0147 |
| 8.4224 |
7.7134 |
7.7134 |
6.3929 |
6.3929 |
1.7720 |
1.7720 |
5.1954 |
5.1954 |
3.9199 |
3.9199 |
| H8 |
1.0915 |
2.1734 |
7.4780 |
6.2294 |
4.7029 |
3.4910 |
8.4224 |
| 1.7633 |
1.7633 |
2.4937 |
2.4937 |
7.5343 |
7.5343 |
3.7728 |
3.7728 |
4.8858 |
4.8858 |
| H9 |
1.0926 |
2.1714 |
6.8869 |
5.4132 |
4.2210 |
2.8071 |
7.7134 |
1.7633 |
| 1.7623 |
2.5172 |
3.0692 |
6.9562 |
7.1787 |
3.1300 |
2.5902 |
4.7657 |
4.4266 |
| H10 |
1.0926 |
2.1714 |
6.8869 |
5.4132 |
4.2210 |
2.8071 |
7.7134 |
1.7633 |
1.7623 |
| 3.0692 |
2.5172 |
7.1787 |
6.9562 |
2.5902 |
3.1300 |
4.4266 |
4.7657 |
| H11 |
2.1524 |
1.0949 |
5.3922 |
4.4469 |
2.7584 |
2.1518 |
6.3929 |
2.4937 |
2.5172 |
3.0692 |
| 1.7498 |
5.2458 |
5.5354 |
3.0564 |
2.5051 |
3.1080 |
2.5621 |
| H12 |
2.1524 |
1.0949 |
5.3922 |
4.4469 |
2.7584 |
2.1518 |
6.3929 |
2.4937 |
3.0692 |
2.5172 |
1.7498 |
| 5.5354 |
5.2458 |
2.5051 |
3.0564 |
2.5621 |
3.1080 |
| H13 |
6.7834 |
5.3848 |
1.0906 |
2.4262 |
2.9700 |
4.4018 |
1.7720 |
7.5343 |
6.9562 |
7.1787 |
5.2458 |
5.5354 |
| 1.7842 |
4.9293 |
4.6013 |
3.2213 |
2.6871 |
| H14 |
6.7834 |
5.3848 |
1.0906 |
2.4262 |
2.9700 |
4.4018 |
1.7720 |
7.5343 |
7.1787 |
6.9562 |
5.5354 |
5.2458 |
1.7842 |
| 4.6013 |
4.9293 |
2.6871 |
3.2213 |
| H15 |
2.7696 |
2.1546 |
4.4595 |
2.9040 |
2.1474 |
1.0945 |
5.1954 |
3.7728 |
3.1300 |
2.5902 |
3.0564 |
2.5051 |
4.9293 |
4.6013 |
| 1.7520 |
2.5023 |
3.0594 |
| H16 |
2.7696 |
2.1546 |
4.4595 |
2.9040 |
2.1474 |
1.0945 |
5.1954 |
3.7728 |
2.5902 |
3.1300 |
2.5051 |
3.0564 |
4.6013 |
4.9293 |
1.7520 |
| 3.0594 |
2.5023 |
| H17 |
4.2057 |
2.7886 |
2.9122 |
2.4042 |
1.0933 |
2.1609 |
3.9199 |
4.8858 |
4.7657 |
4.4266 |
3.1080 |
2.5621 |
3.2213 |
2.6871 |
2.5023 |
3.0594 |
| 1.7687 |
| H18 |
4.2057 |
2.7886 |
2.9122 |
2.4042 |
1.0933 |
2.1609 |
3.9199 |
4.8858 |
4.4266 |
4.7657 |
2.5621 |
3.1080 |
2.6871 |
3.2213 |
3.0594 |
2.5023 |
1.7687 |
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Maximum atom distance is 8.4224Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.871 |
|
C2 |
C6 |
C5 |
112.641 |
|
C3 |
S4 |
C5 |
99.890 |
|
S4 |
C5 |
C6 |
110.364 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.547 |
|
C1 |
C2 |
H12 |
109.547 |
|
C2 |
C1 |
H8 |
111.418 |
|
C2 |
C1 |
H9 |
111.192 |
|
C2 |
C1 |
H10 |
111.192 |
|
C2 |
C6 |
H15 |
109.522 |
|
C2 |
C6 |
H16 |
109.522 |
|
S4 |
C3 |
H7 |
107.017 |
|
S4 |
C3 |
H13 |
111.218 |
|
S4 |
C3 |
H14 |
111.218 |
|
S4 |
C5 |
H17 |
108.774 |
|
S4 |
C5 |
H18 |
108.774 |
|
C5 |
C6 |
H15 |
109.313 |
|
C5 |
C6 |
H16 |
109.313 |
|
C6 |
C2 |
H11 |
109.284 |
|
C6 |
C2 |
H12 |
109.284 |
|
C6 |
C5 |
H17 |
110.445 |
|
C6 |
C5 |
H18 |
110.445 |
|
H7 |
C3 |
H13 |
108.763 |
|
H7 |
C3 |
H14 |
108.763 |
|
H8 |
C1 |
H9 |
107.673 |
|
H8 |
C1 |
H10 |
107.673 |
|
H9 |
C1 |
H10 |
107.503 |
|
H11 |
C2 |
H12 |
106.082 |
|
H13 |
C3 |
H14 |
109.765 |
|
H15 |
C6 |
H16 |
106.331 |
|
H17 |
C5 |
H18 |
107.975 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.