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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 (1-Pentanethiol)
1A' C1
1910171554
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=ZRKMQKLGEQPLNS-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-2.3971 |
1.6822 |
0.0000 |
|
2.9182 |
-0.2456 |
0.0000 |
| H2 |
-3.6388 |
1.1698 |
0.0000 |
|
3.7327 |
0.8224 |
0.0000 |
| C3 |
-1.4980 |
0.0895 |
0.0000 |
|
1.3392 |
0.6773 |
0.0000 |
| H4 |
-1.7797 |
-0.4834 |
0.8868 |
|
1.2939 |
1.3141 |
0.8868 |
| H5 |
-1.7797 |
-0.4834 |
-0.8868 |
|
1.2939 |
1.3141 |
-0.8868 |
| C6 |
0.0000 |
0.3554 |
0.0000 |
|
0.1790 |
-0.3070 |
0.0000 |
| H7 |
0.2612 |
0.9567 |
-0.8785 |
|
0.2563 |
-0.9580 |
-0.8785 |
| H8 |
0.2612 |
0.9567 |
0.8785 |
|
0.2563 |
-0.9580 |
0.8785 |
| C9 |
0.8187 |
-0.9321 |
0.0000 |
|
-1.1768 |
0.3928 |
0.0000 |
| H10 |
0.5515 |
-1.5349 |
0.8776 |
|
-1.2496 |
1.0482 |
0.8776 |
| H11 |
0.5515 |
-1.5349 |
-0.8776 |
|
-1.2496 |
1.0482 |
-0.8776 |
| C12 |
2.3239 |
-0.6854 |
0.0000 |
|
-2.3528 |
-0.5786 |
0.0000 |
| H13 |
2.5895 |
-0.0819 |
0.8762 |
|
-2.2782 |
-1.2336 |
0.8762 |
| H14 |
2.5895 |
-0.0819 |
-0.8762 |
|
-2.2782 |
-1.2336 |
-0.8762 |
| C15 |
3.1389 |
-1.9724 |
0.0000 |
|
-3.7052 |
0.1227 |
0.0000 |
| H16 |
2.9173 |
-2.5801 |
0.8826 |
|
-3.8199 |
0.7593 |
0.8826 |
| H17 |
2.9173 |
-2.5801 |
-0.8826 |
|
-3.8199 |
0.7593 |
-0.8826 |
| H18 |
4.2124 |
-1.7671 |
0.0000 |
|
-4.5291 |
-0.5955 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| S1 |
| 1.3432 |
1.8289 |
2.4202 |
2.4202 |
2.7398 |
2.8922 |
2.8922 |
4.1444 |
4.4513 |
4.4513 |
5.2815 |
5.3615 |
5.3615 |
6.6335 |
6.8695 |
6.8695 |
7.4554 |
| H2 |
1.3432 |
| 2.3979 |
2.6411 |
2.6411 |
3.7288 |
4.0033 |
4.0033 |
4.9282 |
5.0640 |
5.0640 |
6.2446 |
6.4129 |
6.4129 |
7.4706 |
7.6042 |
7.6042 |
8.3825 |
| C3 |
1.8289 |
2.3979 |
|
1.0927 |
1.0927 |
1.5214 |
2.1491 |
2.1491 |
2.5320 |
2.7585 |
2.7585 |
3.8997 |
4.1838 |
4.1838 |
5.0747 |
5.2347 |
5.2347 |
6.0047 |
| H4 |
2.4202 |
2.6411 |
1.0927 |
| 1.7737 |
2.1581 |
3.0587 |
2.4978 |
2.7820 |
2.5574 |
3.1070 |
4.2032 |
4.3876 |
4.7285 |
5.2150 |
5.1438 |
5.4397 |
6.1919 |
| H5 |
2.4202 |
2.6411 |
1.0927 |
1.7737 |
| 2.1581 |
2.4978 |
3.0587 |
2.7820 |
3.1070 |
2.5574 |
4.2032 |
4.7285 |
4.3876 |
5.2150 |
5.4397 |
5.1438 |
6.1919 |
| C6 |
2.7398 |
3.7288 |
1.5214 |
2.1581 |
2.1581 |
|
1.0962 |
1.0962 |
1.5257 |
2.1558 |
2.1558 |
2.5463 |
2.7684 |
2.7684 |
3.9079 |
4.2317 |
4.2317 |
4.7169 |
| H7 |
2.8922 |
4.0033 |
2.1491 |
3.0587 |
2.4978 |
1.0962 |
| 1.7571 |
2.1564 |
3.0621 |
2.5085 |
2.7791 |
3.0950 |
2.5495 |
4.1992 |
4.7609 |
4.4232 |
4.8789 |
| H8 |
2.8922 |
4.0033 |
2.1491 |
2.4978 |
3.0587 |
1.0962 |
1.7571 |
| 2.1564 |
2.5085 |
3.0621 |
2.7791 |
2.5495 |
3.0950 |
4.1992 |
4.4232 |
4.7609 |
4.8789 |
| C9 |
4.1444 |
4.9282 |
2.5320 |
2.7820 |
2.7820 |
1.5257 |
2.1564 |
2.1564 |
|
1.0977 |
1.0977 |
1.5253 |
2.1508 |
2.1508 |
2.5428 |
2.8106 |
2.8106 |
3.4949 |
| H10 |
4.4513 |
5.0640 |
2.7585 |
2.5574 |
3.1070 |
2.1558 |
3.0621 |
2.5085 |
1.0977 |
| 1.7551 |
2.1525 |
2.5029 |
3.0562 |
2.7670 |
2.5865 |
3.1286 |
3.7718 |
| H11 |
4.4513 |
5.0640 |
2.7585 |
3.1070 |
2.5574 |
2.1558 |
2.5085 |
3.0621 |
1.0977 |
1.7551 |
| 2.1525 |
3.0562 |
2.5029 |
2.7670 |
3.1286 |
2.5865 |
3.7718 |
| C12 |
5.2815 |
6.2446 |
3.8997 |
4.2032 |
4.2032 |
2.5463 |
2.7791 |
2.7791 |
1.5253 |
2.1525 |
2.1525 |
|
1.0965 |
1.0965 |
1.5234 |
2.1728 |
2.1728 |
2.1763 |
| H13 |
5.3615 |
6.4129 |
4.1838 |
4.3876 |
4.7285 |
2.7684 |
3.0950 |
2.5495 |
2.1508 |
2.5029 |
3.0562 |
1.0965 |
| 1.7524 |
2.1549 |
2.5197 |
3.0728 |
2.4983 |
| H14 |
5.3615 |
6.4129 |
4.1838 |
4.7285 |
4.3876 |
2.7684 |
2.5495 |
3.0950 |
2.1508 |
3.0562 |
2.5029 |
1.0965 |
1.7524 |
| 2.1549 |
3.0728 |
2.5197 |
2.4983 |
| C15 |
6.6335 |
7.4706 |
5.0747 |
5.2150 |
5.2150 |
3.9079 |
4.1992 |
4.1992 |
2.5428 |
2.7670 |
2.7670 |
1.5234 |
2.1549 |
2.1549 |
|
1.0943 |
1.0943 |
1.0930 |
| H16 |
6.8695 |
7.6042 |
5.2347 |
5.1438 |
5.4397 |
4.2317 |
4.7609 |
4.4232 |
2.8106 |
2.5865 |
3.1286 |
2.1728 |
2.5197 |
3.0728 |
1.0943 |
| 1.7653 |
1.7656 |
| H17 |
6.8695 |
7.6042 |
5.2347 |
5.4397 |
5.1438 |
4.2317 |
4.4232 |
4.7609 |
2.8106 |
3.1286 |
2.5865 |
2.1728 |
3.0728 |
2.5197 |
1.0943 |
1.7653 |
| 1.7656 |
| H18 |
7.4554 |
8.3825 |
6.0047 |
6.1919 |
6.1919 |
4.7169 |
4.8789 |
4.8789 |
3.4949 |
3.7718 |
3.7718 |
2.1763 |
2.4983 |
2.4983 |
1.0930 |
1.7656 |
1.7656 |
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Maximum atom distance is 8.3825Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
C6 |
109.383 |
|
C3 |
C6 |
C9 |
112.389 |
|
C6 |
C9 |
C12 |
113.146 |
|
C9 |
C12 |
C15 |
113.037 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H4 |
109.258 |
|
S1 |
C3 |
H5 |
109.258 |
|
H2 |
S1 |
C3 |
97.024 |
|
C3 |
C6 |
H7 |
109.295 |
|
C3 |
C6 |
H8 |
109.295 |
|
H4 |
C3 |
H5 |
108.502 |
|
H4 |
C3 |
C6 |
110.209 |
|
H5 |
C3 |
C6 |
110.209 |
|
C6 |
C9 |
H10 |
109.438 |
|
C6 |
C9 |
H11 |
109.438 |
|
H7 |
C6 |
H8 |
106.536 |
|
H7 |
C6 |
C9 |
109.576 |
|
H8 |
C6 |
C9 |
109.576 |
|
C9 |
C12 |
H13 |
109.145 |
|
C9 |
C12 |
H14 |
109.145 |
|
H10 |
C9 |
H11 |
106.155 |
|
H10 |
C9 |
C12 |
109.212 |
|
H11 |
C9 |
C12 |
109.212 |
|
C12 |
C15 |
H16 |
111.154 |
|
C12 |
C15 |
H17 |
111.154 |
|
C12 |
C15 |
H18 |
111.514 |
|
H13 |
C12 |
H14 |
106.079 |
|
H13 |
C12 |
C15 |
109.598 |
|
H14 |
C12 |
C15 |
109.598 |
|
H16 |
C15 |
H17 |
107.527 |
|
H16 |
C15 |
H18 |
107.651 |
|
H17 |
C15 |
H18 |
107.651 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.