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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-2.5844 |
1.2941 |
0.0000 |
|
2.8882 |
0.1113 |
0.0000 |
| H2 |
-3.6105 |
0.8510 |
0.0000 |
|
3.5738 |
0.9940 |
0.0000 |
| C3 |
-1.4707 |
-0.0014 |
0.0000 |
|
1.2880 |
0.7098 |
0.0000 |
| H4 |
-1.6608 |
-0.6118 |
0.9066 |
|
1.1605 |
1.3363 |
0.9066 |
| H5 |
-1.6608 |
-0.6118 |
-0.9066 |
|
1.1605 |
1.3363 |
-0.9066 |
| C6 |
0.0000 |
0.4237 |
0.0000 |
|
0.2042 |
-0.3713 |
0.0000 |
| H7 |
0.1939 |
1.0371 |
-0.8647 |
|
0.3298 |
-1.0022 |
-0.8647 |
| H8 |
0.1939 |
1.0371 |
0.8647 |
|
0.3298 |
-1.0022 |
0.8647 |
| C9 |
0.9099 |
-0.8047 |
0.0000 |
|
-1.1850 |
0.2666 |
0.0000 |
| H10 |
0.7159 |
-1.4114 |
0.8856 |
|
-1.3074 |
0.8918 |
0.8856 |
| H11 |
0.7159 |
-1.4114 |
-0.8856 |
|
-1.3074 |
0.8918 |
-0.8856 |
| C12 |
2.3837 |
-0.3821 |
0.0000 |
|
-2.2728 |
-0.8137 |
0.0000 |
| H13 |
2.5908 |
0.2076 |
0.8914 |
|
-2.1701 |
-1.4303 |
0.8914 |
| H14 |
2.5908 |
0.2076 |
-0.8914 |
|
-2.1701 |
-1.4303 |
-0.8914 |
| C15 |
3.2976 |
-1.6103 |
0.0000 |
|
-3.6654 |
-0.1779 |
0.0000 |
| H16 |
3.1079 |
-2.2251 |
0.8642 |
|
-3.7954 |
0.4522 |
0.8642 |
| H17 |
3.1079 |
-2.2251 |
-0.8642 |
|
-3.7954 |
0.4522 |
-0.8642 |
| H18 |
4.3435 |
-1.3018 |
0.0000 |
|
-4.4333 |
-0.9522 |
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 |
| 1.1176 |
1.7084 |
2.3038 |
2.3038 |
2.7271 |
2.9211 |
2.9211 |
4.0762 |
4.3585 |
4.3585 |
5.2433 |
5.3627 |
5.3627 |
6.5600 |
6.7479 |
6.7479 |
7.3984 |
| H2 |
1.1176 |
| 2.3033 |
2.6005 |
2.6005 |
3.6357 |
3.9059 |
3.9059 |
4.8141 |
4.9619 |
4.9619 |
6.1197 |
6.2980 |
6.2980 |
7.3334 |
7.4394 |
7.4394 |
8.2402 |
| C3 |
1.7084 |
2.3033 |
|
1.1093 |
1.1093 |
1.5309 |
2.1441 |
2.1441 |
2.5125 |
2.7484 |
2.7484 |
3.8731 |
4.1634 |
4.1634 |
5.0324 |
5.1628 |
5.1628 |
5.9579 |
| H4 |
2.3038 |
2.6005 |
1.1093 |
| 1.8132 |
2.1570 |
3.0490 |
2.4821 |
2.7327 |
2.5078 |
3.0822 |
4.1512 |
4.3299 |
4.6883 |
5.1386 |
5.0344 |
5.3366 |
6.1115 |
| H5 |
2.3038 |
2.6005 |
1.1093 |
1.8132 |
| 2.1570 |
2.4821 |
3.0490 |
2.7327 |
3.0822 |
2.5078 |
4.1512 |
4.6883 |
4.3299 |
5.1386 |
5.3366 |
5.0344 |
6.1115 |
| C6 |
2.7271 |
3.6357 |
1.5309 |
2.1570 |
2.1570 |
|
1.0777 |
1.0777 |
1.5287 |
2.1598 |
2.1598 |
2.5162 |
2.7484 |
2.7484 |
3.8744 |
4.1740 |
4.1740 |
4.6737 |
| H7 |
2.9211 |
3.9059 |
2.1441 |
3.0490 |
2.4821 |
1.0777 |
| 1.7294 |
2.1570 |
3.0547 |
2.5037 |
2.7490 |
3.0850 |
2.5365 |
4.1700 |
4.7034 |
4.3741 |
4.8412 |
| H8 |
2.9211 |
3.9059 |
2.1441 |
2.4821 |
3.0490 |
1.0777 |
1.7294 |
| 2.1570 |
2.5037 |
3.0547 |
2.7490 |
2.5365 |
3.0850 |
4.1700 |
4.3741 |
4.7034 |
4.8412 |
| C9 |
4.0762 |
4.8141 |
2.5125 |
2.7327 |
2.7327 |
1.5287 |
2.1570 |
2.1570 |
|
1.0909 |
1.0909 |
1.5331 |
2.1551 |
2.1551 |
2.5199 |
2.7560 |
2.7560 |
3.4694 |
| H10 |
4.3585 |
4.9619 |
2.7484 |
2.5078 |
3.0822 |
2.1598 |
3.0547 |
2.5037 |
1.0909 |
| 1.7711 |
2.1506 |
2.4772 |
3.0486 |
2.7366 |
2.5266 |
3.0733 |
3.7358 |
| H11 |
4.3585 |
4.9619 |
2.7484 |
3.0822 |
2.5078 |
2.1598 |
2.5037 |
3.0547 |
1.0909 |
1.7711 |
| 2.1506 |
3.0486 |
2.4772 |
2.7366 |
3.0733 |
2.5266 |
3.7358 |
| C12 |
5.2433 |
6.1197 |
3.8731 |
4.1512 |
4.1512 |
2.5162 |
2.7490 |
2.7490 |
1.5331 |
2.1506 |
2.1506 |
|
1.0887 |
1.0887 |
1.5309 |
2.1605 |
2.1605 |
2.1649 |
| H13 |
5.3627 |
6.2980 |
4.1634 |
4.3299 |
4.6883 |
2.7484 |
3.0850 |
2.5365 |
2.1551 |
2.4772 |
3.0486 |
1.0887 |
| 1.7829 |
2.1445 |
2.4872 |
3.0443 |
2.4789 |
| H14 |
5.3627 |
6.2980 |
4.1634 |
4.6883 |
4.3299 |
2.7484 |
2.5365 |
3.0850 |
2.1551 |
3.0486 |
2.4772 |
1.0887 |
1.7829 |
| 2.1445 |
3.0443 |
2.4872 |
2.4789 |
| C15 |
6.5600 |
7.3334 |
5.0324 |
5.1386 |
5.1386 |
3.8744 |
4.1700 |
4.1700 |
2.5199 |
2.7366 |
2.7366 |
1.5309 |
2.1445 |
2.1445 |
|
1.0774 |
1.0774 |
1.0905 |
| H16 |
6.7479 |
7.4394 |
5.1628 |
5.0344 |
5.3366 |
4.1740 |
4.7034 |
4.3741 |
2.7560 |
2.5266 |
3.0733 |
2.1605 |
2.4872 |
3.0443 |
1.0774 |
| 1.7285 |
1.7681 |
| H17 |
6.7479 |
7.4394 |
5.1628 |
5.3366 |
5.0344 |
4.1740 |
4.3741 |
4.7034 |
2.7560 |
3.0733 |
2.5266 |
2.1605 |
3.0443 |
2.4872 |
1.0774 |
1.7285 |
| 1.7681 |
| H18 |
7.3984 |
8.2402 |
5.9579 |
6.1115 |
6.1115 |
4.6737 |
4.8412 |
4.8412 |
3.4694 |
3.7358 |
3.7358 |
2.1649 |
2.4789 |
2.4789 |
1.0905 |
1.7681 |
1.7681 |
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Maximum atom distance is 8.2402Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
C6 |
114.564 |
|
C3 |
C6 |
C9 |
110.406 |
|
C6 |
C9 |
C12 |
110.530 |
|
C9 |
C12 |
C15 |
110.656 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H4 |
107.788 |
|
S1 |
C3 |
H5 |
107.788 |
|
H2 |
S1 |
C3 |
107.328 |
|
C3 |
C6 |
H7 |
109.323 |
|
C3 |
C6 |
H8 |
109.323 |
|
H4 |
C3 |
H5 |
109.615 |
|
H4 |
C3 |
C6 |
108.510 |
|
H5 |
C3 |
C6 |
108.510 |
|
C6 |
C9 |
H10 |
109.944 |
|
C6 |
C9 |
H11 |
109.944 |
|
H7 |
C6 |
H8 |
106.703 |
|
H7 |
C6 |
C9 |
110.502 |
|
H8 |
C6 |
C9 |
110.502 |
|
C9 |
C12 |
H13 |
109.399 |
|
C9 |
C12 |
H14 |
109.399 |
|
H10 |
C9 |
H11 |
108.543 |
|
H10 |
C9 |
C12 |
108.919 |
|
H11 |
C9 |
C12 |
108.919 |
|
C12 |
C15 |
H16 |
110.650 |
|
C12 |
C15 |
H17 |
110.650 |
|
C12 |
C15 |
H18 |
110.221 |
|
H13 |
C12 |
H14 |
109.928 |
|
H13 |
C12 |
C15 |
108.723 |
|
H14 |
C12 |
C15 |
108.723 |
|
H16 |
C15 |
H17 |
106.667 |
|
H16 |
C15 |
H18 |
109.288 |
|
H17 |
C15 |
H18 |
109.288 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.