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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-Propanethiol, 2,2-dimethyl-)
1910171554
B1B95/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7892 |
-0.0047 |
0.0003 |
|
0.7892 |
-0.0054 |
0.0003 |
| C2 |
2.0088 |
0.9192 |
-0.0191 |
|
1.9968 |
-0.9448 |
-0.0192 |
| H3 |
2.9307 |
0.3335 |
-0.0067 |
|
2.9262 |
-0.3710 |
-0.0068 |
| S4 |
-2.0089 |
-0.0728 |
-0.0004 |
|
-2.0078 |
0.0985 |
-0.0003 |
| H5 |
-2.8299 |
0.9900 |
0.0042 |
|
-2.8423 |
-0.9538 |
0.0040 |
| C6 |
-0.4521 |
0.8949 |
-0.0121 |
|
-0.4635 |
-0.8890 |
-0.0122 |
| C7 |
0.8222 |
-0.8590 |
1.2669 |
|
0.8331 |
0.8482 |
1.2670 |
| C8 |
0.8155 |
-0.9025 |
-1.2362 |
|
0.8269 |
0.8922 |
-1.2361 |
| H9 |
-0.4391 |
1.5409 |
0.8673 |
|
-0.4587 |
-1.5353 |
0.8671 |
| H10 |
-0.4383 |
1.5183 |
-0.9076 |
|
-0.4577 |
-1.5124 |
-0.9079 |
| H11 |
1.7373 |
-1.4545 |
1.2993 |
|
1.7557 |
1.4319 |
1.2995 |
| H12 |
1.7340 |
-1.4933 |
-1.2567 |
|
1.7530 |
1.4712 |
-1.2565 |
| H13 |
-0.0275 |
-1.5426 |
1.3103 |
|
-0.0077 |
1.5426 |
1.3105 |
| H14 |
-0.0297 |
-1.5930 |
-1.2479 |
|
-0.0094 |
1.5935 |
-1.2476 |
| H15 |
0.7929 |
-0.2334 |
2.1624 |
|
0.7958 |
0.2229 |
2.1624 |
| H16 |
0.7737 |
-0.3086 |
-2.1526 |
|
0.7775 |
0.2990 |
-2.1525 |
| H17 |
2.0187 |
1.5421 |
-0.9169 |
|
1.9988 |
-1.5677 |
-0.9172 |
| H18 |
2.0185 |
1.5788 |
0.8522 |
|
1.9982 |
-1.6047 |
0.8519 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
S4 |
H5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5302 |
2.1680 |
2.7989 |
3.7533 |
1.5330 |
1.5281 |
1.5283 |
2.1563 |
2.1565 |
2.1652 |
2.1653 |
2.1791 |
2.1798 |
2.1742 |
2.1742 |
2.1785 |
2.1782 |
| C2 |
1.5302 |
|
1.0923 |
4.1384 |
4.8392 |
2.4609 |
2.4947 |
2.4948 |
2.6766 |
2.6715 |
2.7288 |
2.7253 |
3.4604 |
3.4608 |
2.7506 |
2.7540 |
1.0928 |
1.0929 |
| H3 |
2.1680 |
1.0923 |
| 4.9563 |
5.7979 |
3.4290 |
2.7368 |
2.7411 |
3.6847 |
3.6831 |
2.5153 |
2.5163 |
3.7424 |
3.7438 |
3.0978 |
3.1096 |
1.7666 |
1.7665 |
| S4 |
2.7989 |
4.1384 |
4.9563 |
| 1.3430 |
1.8331 |
3.1999 |
3.1926 |
2.4128 |
2.4128 |
4.1990 |
4.1959 |
2.7936 |
2.7901 |
3.5431 |
3.5256 |
4.4351 |
4.4357 |
| H5 |
3.7533 |
4.8392 |
5.7979 |
1.3430 |
| 2.3798 |
4.2838 |
4.2906 |
2.6009 |
2.6134 |
5.3397 |
5.3466 |
3.9967 |
4.0101 |
4.3908 |
4.3959 |
4.9661 |
4.9571 |
| C6 |
1.5330 |
2.4609 |
3.4290 |
1.8331 |
2.3798 |
| 2.5171 |
2.5171 |
1.0913 |
1.0912 |
3.4688 |
3.4686 |
2.8055 |
2.8099 |
2.7480 |
2.7445 |
2.7097 |
2.7053 |
| C7 |
1.5281 |
2.4947 |
2.7368 |
3.1999 |
4.2838 |
2.5171 |
| 2.5035 |
2.7405 |
3.4596 |
1.0923 |
2.7572 |
1.0914 |
2.7548 |
1.0928 |
3.4638 |
3.4592 |
2.7471 |
| C8 |
1.5283 |
2.4948 |
2.7411 |
3.1926 |
4.2906 |
2.5171 |
2.5035 |
| 3.4597 |
2.7460 |
2.7538 |
1.0923 |
2.7577 |
1.0915 |
3.4639 |
1.0928 |
2.7434 |
3.4592 |
| H9 |
2.1563 |
2.6766 |
3.6847 |
2.4128 |
2.6009 |
1.0913 |
2.7405 |
3.4597 |
| 1.7751 |
3.7277 |
4.2942 |
3.1423 |
3.8031 |
2.5185 |
3.7431 |
3.0371 |
2.4579 |
| H10 |
2.1565 |
2.6715 |
3.6831 |
2.4128 |
2.6134 |
1.0912 |
3.4596 |
2.7460 |
1.7751 |
| 4.2943 |
3.7297 |
3.8023 |
3.1565 |
3.7429 |
2.5212 |
2.4572 |
3.0227 |
| H11 |
2.1652 |
2.7288 |
2.5153 |
4.1990 |
5.3397 |
3.4688 |
1.0923 |
2.7538 |
3.7277 |
4.2943 |
| 2.5563 |
1.7670 |
3.1032 |
1.7686 |
3.7626 |
3.7377 |
3.0790 |
| H12 |
2.1653 |
2.7253 |
2.5163 |
4.1959 |
5.3466 |
3.4686 |
2.7572 |
1.0923 |
4.2942 |
3.7297 |
2.5563 |
| 3.1136 |
1.7666 |
3.7634 |
1.7687 |
3.0676 |
3.7372 |
| H13 |
2.1791 |
3.4604 |
3.7424 |
2.7936 |
3.9967 |
2.8055 |
1.0914 |
2.7577 |
3.1423 |
3.8023 |
1.7670 |
3.1136 |
| 2.5587 |
1.7644 |
3.7624 |
4.3201 |
3.7603 |
| H14 |
2.1798 |
3.4608 |
3.7438 |
2.7901 |
4.0101 |
2.8099 |
2.7548 |
1.0915 |
3.8031 |
3.1565 |
3.1032 |
1.7666 |
2.5587 |
| 3.7624 |
1.7646 |
3.7597 |
4.3205 |
| H15 |
2.1742 |
2.7506 |
3.0978 |
3.5431 |
4.3908 |
2.7480 |
1.0928 |
3.4639 |
2.5185 |
3.7429 |
1.7686 |
3.7634 |
1.7644 |
3.7624 |
| 4.3156 |
3.7599 |
2.5501 |
| H16 |
2.1742 |
2.7540 |
3.1096 |
3.5256 |
4.3959 |
2.7445 |
3.4638 |
1.0928 |
3.7431 |
2.5212 |
3.7626 |
1.7687 |
3.7624 |
1.7646 |
4.3156 |
| 2.5499 |
3.7604 |
| H17 |
2.1785 |
1.0928 |
1.7666 |
4.4351 |
4.9661 |
2.7097 |
3.4592 |
2.7434 |
3.0371 |
2.4572 |
3.7377 |
3.0676 |
4.3201 |
3.7597 |
3.7599 |
2.5499 |
| 1.7695 |
| H18 |
2.1782 |
1.0929 |
1.7665 |
4.4357 |
4.9571 |
2.7053 |
2.7471 |
3.4592 |
2.4579 |
3.0227 |
3.0790 |
3.7372 |
3.7603 |
4.3205 |
2.5501 |
3.7604 |
1.7695 |
|
Maximum atom distance is 5.7979Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
S4 |
112.197 |
|
C2 |
C1 |
C6 |
106.911 |
|
C2 |
C1 |
C7 |
109.319 |
|
C2 |
C1 |
C8 |
109.317 |
|
C6 |
C1 |
C7 |
110.622 |
|
C6 |
C1 |
C8 |
110.619 |
|
C7 |
C1 |
C8 |
109.988 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H3 |
110.414 |
|
C1 |
C2 |
H17 |
111.211 |
|
C1 |
C2 |
H18 |
111.193 |
|
C1 |
C6 |
H9 |
109.346 |
|
C1 |
C6 |
H10 |
109.370 |
|
C1 |
C7 |
H11 |
110.331 |
|
C1 |
C7 |
H13 |
111.489 |
|
C1 |
C7 |
H15 |
111.014 |
|
C1 |
C8 |
H12 |
110.325 |
|
C1 |
C8 |
H14 |
111.530 |
|
C1 |
C8 |
H16 |
111.006 |
|
H3 |
C2 |
H17 |
107.893 |
|
H3 |
C2 |
H18 |
107.885 |
|
S4 |
C6 |
H9 |
108.510 |
|
S4 |
C6 |
H10 |
108.512 |
|
H5 |
S4 |
C6 |
95.820 |
|
H9 |
C6 |
H10 |
108.845 |
|
H11 |
C7 |
H13 |
108.034 |
|
H11 |
C7 |
H15 |
108.075 |
|
H12 |
C8 |
H14 |
107.990 |
|
H12 |
C8 |
H16 |
108.084 |
|
H13 |
C7 |
H15 |
107.767 |
|
H14 |
C8 |
H16 |
107.772 |
|
H17 |
C2 |
H18 |
108.111 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.