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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.9048 |
-2.0634 |
0.0000 |
|
3.5548 |
0.2430 |
0.0000 |
| C2 |
-2.2132 |
-0.6974 |
0.0000 |
|
2.2517 |
-0.5609 |
0.0000 |
| C3 |
2.3064 |
2.1324 |
0.0000 |
|
-3.0805 |
-0.6143 |
0.0000 |
| S4 |
1.8321 |
0.3632 |
0.0000 |
|
-1.7522 |
0.6469 |
0.0000 |
| C5 |
0.0000 |
0.5577 |
0.0000 |
|
-0.2912 |
-0.4756 |
0.0000 |
| C6 |
-0.6833 |
-0.8080 |
0.0000 |
|
1.0047 |
0.3323 |
0.0000 |
| H7 |
3.3990 |
2.1719 |
0.0000 |
|
-4.0329 |
-0.0775 |
0.0000 |
| H8 |
-3.9959 |
-1.9592 |
0.0000 |
|
4.4309 |
-0.4156 |
0.0000 |
| H9 |
-2.6234 |
-2.6472 |
0.8852 |
|
3.6197 |
0.8878 |
0.8852 |
| H10 |
-2.6234 |
-2.6472 |
-0.8852 |
|
3.6197 |
0.8878 |
-0.8852 |
| H11 |
-2.5345 |
-0.1214 |
0.8795 |
|
2.2250 |
-1.2199 |
0.8795 |
| H12 |
-2.5345 |
-0.1214 |
-0.8795 |
|
2.2250 |
-1.2199 |
-0.8795 |
| H13 |
1.9321 |
2.6386 |
0.8958 |
|
-3.0256 |
-1.2414 |
0.8958 |
| H14 |
1.9321 |
2.6386 |
-0.8958 |
|
-3.0256 |
-1.2414 |
-0.8958 |
| H15 |
-0.3577 |
-1.3780 |
-0.8807 |
|
1.0247 |
0.9884 |
-0.8807 |
| H16 |
-0.3577 |
-1.3780 |
0.8807 |
|
1.0247 |
0.9884 |
0.8807 |
| H17 |
-0.2902 |
1.1319 |
-0.8887 |
|
-0.3435 |
-1.1169 |
-0.8887 |
| H18 |
-0.2902 |
1.1319 |
0.8887 |
|
-0.3435 |
-1.1169 |
0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5311 |
6.6904 |
5.3223 |
3.9125 |
2.5517 |
7.5945 |
1.0961 |
1.0971 |
1.0971 |
2.1638 |
2.1638 |
6.8049 |
6.8049 |
2.7808 |
2.7808 |
4.2232 |
4.2232 |
| C2 |
1.5311 |
| 5.3324 |
4.1821 |
2.5443 |
1.5339 |
6.3032 |
2.1841 |
2.1803 |
2.1803 |
1.0993 |
1.0993 |
5.3958 |
5.3958 |
2.1637 |
2.1637 |
2.7989 |
2.7989 |
| C3 |
6.6904 |
5.3324 |
| 1.8316 |
2.7927 |
4.1934 |
1.0933 |
7.5140 |
6.9233 |
6.9233 |
5.4118 |
5.4118 |
1.0949 |
1.0949 |
4.4941 |
4.4941 |
2.9212 |
2.9212 |
| S4 |
5.3223 |
4.1821 |
1.8316 |
| 1.8424 |
2.7747 |
2.3930 |
6.2737 |
5.4496 |
5.4496 |
4.4806 |
4.4806 |
2.4474 |
2.4474 |
2.9331 |
2.9331 |
2.4259 |
2.4259 |
| C5 |
3.9125 |
2.5443 |
2.7927 |
1.8424 |
|
1.5271 |
3.7629 |
4.7225 |
4.2353 |
4.2353 |
2.7674 |
2.7674 |
2.9775 |
2.9775 |
2.1565 |
2.1565 |
1.0971 |
1.0971 |
| C6 |
2.5517 |
1.5339 |
4.1934 |
2.7747 |
1.5271 |
| 5.0542 |
3.5069 |
2.8161 |
2.8161 |
2.1615 |
2.1615 |
4.4183 |
4.4183 |
1.0985 |
1.0985 |
2.1697 |
2.1697 |
| H7 |
7.5945 |
6.3032 |
1.0933 |
2.3930 |
3.7629 |
5.0542 |
| 8.4706 |
7.7639 |
7.7639 |
6.4218 |
6.4218 |
1.7810 |
1.7810 |
5.2432 |
5.2432 |
3.9347 |
3.9347 |
| H8 |
1.0961 |
2.1841 |
7.5140 |
6.2737 |
4.7225 |
3.5069 |
8.4706 |
| 1.7722 |
1.7722 |
2.5073 |
2.5073 |
7.5553 |
7.5553 |
3.7881 |
3.7881 |
4.9068 |
4.9068 |
| H9 |
1.0971 |
2.1803 |
6.9233 |
5.4496 |
4.2353 |
2.8161 |
7.7639 |
1.7722 |
| 1.7704 |
2.5274 |
3.0825 |
6.9780 |
7.2017 |
3.1405 |
2.5970 |
4.7825 |
4.4414 |
| H10 |
1.0971 |
2.1803 |
6.9233 |
5.4496 |
4.2353 |
2.8161 |
7.7639 |
1.7722 |
1.7704 |
| 3.0825 |
2.5274 |
7.2017 |
6.9780 |
2.5970 |
3.1405 |
4.4414 |
4.7825 |
| H11 |
2.1638 |
1.0993 |
5.4118 |
4.4806 |
2.7674 |
2.1615 |
6.4218 |
2.5073 |
2.5274 |
3.0825 |
| 1.7589 |
5.2506 |
5.5426 |
3.0685 |
2.5135 |
3.1200 |
2.5706 |
| H12 |
2.1638 |
1.0993 |
5.4118 |
4.4806 |
2.7674 |
2.1615 |
6.4218 |
2.5073 |
3.0825 |
2.5274 |
1.7589 |
| 5.5426 |
5.2506 |
2.5135 |
3.0685 |
2.5706 |
3.1200 |
| H13 |
6.8049 |
5.3958 |
1.0949 |
2.4474 |
2.9775 |
4.4183 |
1.7810 |
7.5553 |
6.9780 |
7.2017 |
5.2506 |
5.5426 |
| 1.7916 |
4.9530 |
4.6235 |
3.2238 |
2.6849 |
| H14 |
6.8049 |
5.3958 |
1.0949 |
2.4474 |
2.9775 |
4.4183 |
1.7810 |
7.5553 |
7.2017 |
6.9780 |
5.5426 |
5.2506 |
1.7916 |
| 4.6235 |
4.9530 |
2.6849 |
3.2238 |
| H15 |
2.7808 |
2.1637 |
4.4941 |
2.9331 |
2.1565 |
1.0985 |
5.2432 |
3.7881 |
3.1405 |
2.5970 |
3.0685 |
2.5135 |
4.9530 |
4.6235 |
| 1.7615 |
2.5109 |
3.0717 |
| H16 |
2.7808 |
2.1637 |
4.4941 |
2.9331 |
2.1565 |
1.0985 |
5.2432 |
3.7881 |
2.5970 |
3.1405 |
2.5135 |
3.0685 |
4.6235 |
4.9530 |
1.7615 |
| 3.0717 |
2.5109 |
| H17 |
4.2232 |
2.7989 |
2.9212 |
2.4259 |
1.0971 |
2.1697 |
3.9347 |
4.9068 |
4.7825 |
4.4414 |
3.1200 |
2.5706 |
3.2238 |
2.6849 |
2.5109 |
3.0717 |
| 1.7773 |
| H18 |
4.2232 |
2.7989 |
2.9212 |
2.4259 |
1.0971 |
2.1697 |
3.9347 |
4.9068 |
4.4414 |
4.7825 |
2.5706 |
3.1200 |
2.6849 |
3.2238 |
3.0717 |
2.5109 |
1.7773 |
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Maximum atom distance is 8.4706Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.716 |
|
C2 |
C6 |
C5 |
112.446 |
|
C3 |
S4 |
C5 |
98.949 |
|
S4 |
C5 |
C6 |
110.523 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.599 |
|
C1 |
C2 |
H12 |
109.599 |
|
C2 |
C1 |
H8 |
111.395 |
|
C2 |
C1 |
H9 |
111.035 |
|
C2 |
C1 |
H10 |
111.035 |
|
C2 |
C6 |
H15 |
109.453 |
|
C2 |
C6 |
H16 |
109.453 |
|
S4 |
C3 |
H7 |
107.079 |
|
S4 |
C3 |
H13 |
110.977 |
|
S4 |
C3 |
H14 |
110.977 |
|
S4 |
C5 |
H17 |
108.559 |
|
S4 |
C5 |
H18 |
108.559 |
|
C5 |
C6 |
H15 |
109.358 |
|
C5 |
C6 |
H16 |
109.358 |
|
C6 |
C2 |
H11 |
109.228 |
|
C6 |
C2 |
H12 |
109.228 |
|
C6 |
C5 |
H17 |
110.469 |
|
C6 |
C5 |
H18 |
110.469 |
|
H7 |
C3 |
H13 |
108.961 |
|
H7 |
C3 |
H14 |
108.961 |
|
H8 |
C1 |
H9 |
107.811 |
|
H8 |
C1 |
H10 |
107.811 |
|
H9 |
C1 |
H10 |
107.586 |
|
H11 |
C2 |
H12 |
106.265 |
|
H13 |
C3 |
H14 |
109.806 |
|
H15 |
C6 |
H16 |
106.601 |
|
H17 |
C5 |
H18 |
108.192 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.