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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8397 |
-2.1013 |
0.0000 |
|
3.5240 |
0.2457 |
0.0000 |
| C2 |
-2.1765 |
-0.7274 |
0.0000 |
|
2.2263 |
-0.5564 |
0.0000 |
| C3 |
2.2303 |
2.1508 |
0.0000 |
|
-3.0368 |
-0.6150 |
0.0000 |
| S4 |
1.8073 |
0.3946 |
0.0000 |
|
-1.7362 |
0.6387 |
0.0000 |
| C5 |
0.0000 |
0.5578 |
0.0000 |
|
-0.2998 |
-0.4703 |
0.0000 |
| C6 |
-0.6534 |
-0.8172 |
0.0000 |
|
0.9902 |
0.3379 |
0.0000 |
| H7 |
3.3164 |
2.2179 |
0.0000 |
|
-3.9887 |
-0.0877 |
0.0000 |
| H8 |
-3.9267 |
-2.0145 |
0.0000 |
|
4.3941 |
-0.4118 |
0.0000 |
| H9 |
-2.5470 |
-2.6727 |
0.8821 |
|
3.5843 |
0.8848 |
0.8821 |
| H10 |
-2.5470 |
-2.6727 |
-0.8821 |
|
3.5843 |
0.8848 |
-0.8821 |
| H11 |
-2.5031 |
-0.1629 |
0.8780 |
|
2.1983 |
-1.2080 |
0.8780 |
| H12 |
-2.5031 |
-0.1629 |
-0.8780 |
|
2.1983 |
-1.2080 |
-0.8780 |
| H13 |
1.8501 |
2.6502 |
0.8906 |
|
-2.9846 |
-1.2404 |
0.8906 |
| H14 |
1.8501 |
2.6502 |
-0.8906 |
|
-2.9846 |
-1.2404 |
-0.8906 |
| H15 |
-0.3231 |
-1.3766 |
-0.8798 |
|
1.0124 |
0.9871 |
-0.8798 |
| H16 |
-0.3231 |
-1.3766 |
0.8798 |
|
1.0124 |
0.9871 |
0.8798 |
| H17 |
-0.3128 |
1.1156 |
-0.8865 |
|
-0.3359 |
-1.1089 |
-0.8865 |
| H18 |
-0.3128 |
1.1156 |
0.8865 |
|
-0.3359 |
-1.1089 |
0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5256 |
6.6170 |
5.2748 |
3.8903 |
2.5355 |
7.5202 |
1.0905 |
1.0910 |
1.0910 |
2.1544 |
2.1544 |
6.7353 |
6.7353 |
2.7627 |
2.7627 |
4.1856 |
4.1856 |
| C2 |
1.5256 |
| 5.2634 |
4.1388 |
2.5276 |
1.5257 |
6.2327 |
2.1725 |
2.1678 |
2.1678 |
1.0937 |
1.0937 |
5.3306 |
5.3306 |
2.1518 |
2.1518 |
2.7670 |
2.7670 |
| C3 |
6.6170 |
5.2634 |
| 1.8065 |
2.7408 |
4.1382 |
1.0882 |
7.4336 |
6.8459 |
6.8459 |
5.3413 |
5.3413 |
1.0895 |
1.0895 |
4.4426 |
4.4426 |
2.8853 |
2.8853 |
| S4 |
5.2748 |
4.1388 |
1.8065 |
| 1.8147 |
2.7429 |
2.3668 |
6.2196 |
5.3987 |
5.3987 |
4.4341 |
4.4341 |
2.4255 |
2.4255 |
2.9068 |
2.9068 |
2.4085 |
2.4085 |
| C5 |
3.8903 |
2.5276 |
2.7408 |
1.8147 |
|
1.5223 |
3.7088 |
4.6942 |
4.2072 |
4.2072 |
2.7488 |
2.7488 |
2.9316 |
2.9316 |
2.1494 |
2.1494 |
1.0932 |
1.0932 |
| C6 |
2.5355 |
1.5257 |
4.1382 |
2.7429 |
1.5223 |
| 4.9971 |
3.4854 |
2.7940 |
2.7940 |
2.1495 |
2.1495 |
4.3685 |
4.3685 |
1.0936 |
1.0936 |
2.1535 |
2.1535 |
| H7 |
7.5202 |
6.2327 |
1.0882 |
2.3668 |
3.7088 |
4.9971 |
| 8.3891 |
7.6860 |
7.6860 |
6.3487 |
6.3487 |
1.7692 |
1.7692 |
5.1904 |
5.1904 |
3.8952 |
3.8952 |
| H8 |
1.0905 |
2.1725 |
7.4336 |
6.2196 |
4.6942 |
3.4854 |
8.3891 |
| 1.7649 |
1.7649 |
2.4952 |
2.4952 |
7.4783 |
7.4783 |
3.7639 |
3.7639 |
4.8625 |
4.8625 |
| H9 |
1.0910 |
2.1678 |
6.8459 |
5.3987 |
4.2072 |
2.7940 |
7.6860 |
1.7649 |
| 1.7642 |
2.5102 |
3.0658 |
6.9042 |
7.1281 |
3.1193 |
2.5740 |
4.7404 |
4.3981 |
| H10 |
1.0910 |
2.1678 |
6.8459 |
5.3987 |
4.2072 |
2.7940 |
7.6860 |
1.7649 |
1.7642 |
| 3.0658 |
2.5102 |
7.1281 |
6.9042 |
2.5740 |
3.1193 |
4.3981 |
4.7404 |
| H11 |
2.1544 |
1.0937 |
5.3413 |
4.4341 |
2.7488 |
2.1495 |
6.3487 |
2.4952 |
2.5102 |
3.0658 |
| 1.7560 |
5.1831 |
5.4765 |
3.0521 |
2.4951 |
3.0896 |
2.5362 |
| H12 |
2.1544 |
1.0937 |
5.3413 |
4.4341 |
2.7488 |
2.1495 |
6.3487 |
2.4952 |
3.0658 |
2.5102 |
1.7560 |
| 5.4765 |
5.1831 |
2.4951 |
3.0521 |
2.5362 |
3.0896 |
| H13 |
6.7353 |
5.3306 |
1.0895 |
2.4255 |
2.9316 |
4.3685 |
1.7692 |
7.4783 |
6.9042 |
7.1281 |
5.1831 |
5.4765 |
| 1.7812 |
4.9063 |
4.5758 |
3.1924 |
2.6520 |
| H14 |
6.7353 |
5.3306 |
1.0895 |
2.4255 |
2.9316 |
4.3685 |
1.7692 |
7.4783 |
7.1281 |
6.9042 |
5.4765 |
5.1831 |
1.7812 |
| 4.5758 |
4.9063 |
2.6520 |
3.1924 |
| H15 |
2.7627 |
2.1518 |
4.4426 |
2.9068 |
2.1494 |
1.0936 |
5.1904 |
3.7639 |
3.1193 |
2.5740 |
3.0521 |
2.4951 |
4.9063 |
4.5758 |
| 1.7596 |
2.4922 |
3.0547 |
| H16 |
2.7627 |
2.1518 |
4.4426 |
2.9068 |
2.1494 |
1.0936 |
5.1904 |
3.7639 |
2.5740 |
3.1193 |
2.4951 |
3.0521 |
4.5758 |
4.9063 |
1.7596 |
| 3.0547 |
2.4922 |
| H17 |
4.1856 |
2.7670 |
2.8853 |
2.4085 |
1.0932 |
2.1535 |
3.8952 |
4.8625 |
4.7404 |
4.3981 |
3.0896 |
2.5362 |
3.1924 |
2.6520 |
2.4922 |
3.0547 |
| 1.7731 |
| H18 |
4.1856 |
2.7670 |
2.8853 |
2.4085 |
1.0932 |
2.1535 |
3.8952 |
4.8625 |
4.3981 |
4.7404 |
2.5362 |
3.0896 |
2.6520 |
3.1924 |
3.0547 |
2.4922 |
1.7731 |
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Maximum atom distance is 8.3891Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.393 |
|
C2 |
C6 |
C5 |
112.045 |
|
C3 |
S4 |
C5 |
98.380 |
|
S4 |
C5 |
C6 |
110.259 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.573 |
|
C1 |
C2 |
H12 |
109.573 |
|
C2 |
C1 |
H8 |
111.204 |
|
C2 |
C1 |
H9 |
110.796 |
|
C2 |
C1 |
H10 |
110.796 |
|
C2 |
C6 |
H15 |
109.365 |
|
C2 |
C6 |
H16 |
109.365 |
|
S4 |
C3 |
H7 |
107.072 |
|
S4 |
C3 |
H13 |
111.341 |
|
S4 |
C3 |
H14 |
111.341 |
|
S4 |
C5 |
H17 |
109.321 |
|
S4 |
C5 |
H18 |
109.321 |
|
C5 |
C6 |
H15 |
109.411 |
|
C5 |
C6 |
H16 |
109.411 |
|
C6 |
C2 |
H11 |
109.176 |
|
C6 |
C2 |
H12 |
109.176 |
|
C6 |
C5 |
H17 |
109.763 |
|
C6 |
C5 |
H18 |
109.763 |
|
H7 |
C3 |
H13 |
108.663 |
|
H7 |
C3 |
H14 |
108.663 |
|
H8 |
C1 |
H9 |
108.005 |
|
H8 |
C1 |
H10 |
108.005 |
|
H9 |
C1 |
H10 |
107.903 |
|
H11 |
C2 |
H12 |
106.790 |
|
H13 |
C3 |
H14 |
109.656 |
|
H15 |
C6 |
H16 |
107.119 |
|
H17 |
C5 |
H18 |
108.383 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.