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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
B1B95/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7900 |
-0.0047 |
0.0001 |
|
-0.7898 |
-0.0154 |
0.0033 |
| C2 |
2.0080 |
0.9240 |
-0.0104 |
|
-2.0206 |
0.8925 |
-0.0819 |
| H3 |
2.9342 |
0.3406 |
-0.0049 |
|
-2.9386 |
0.2991 |
-0.0235 |
| S4 |
-2.0133 |
-0.0739 |
-0.0002 |
|
2.0141 |
-0.0463 |
-0.0010 |
| H5 |
-2.8357 |
0.9895 |
0.0028 |
|
2.8218 |
1.0245 |
-0.0913 |
| C6 |
-0.4555 |
0.8929 |
-0.0068 |
|
0.4431 |
0.8952 |
-0.0843 |
| C7 |
0.8256 |
-0.8699 |
1.2610 |
|
-0.8105 |
-0.7707 |
1.3333 |
| C8 |
0.8221 |
-0.8939 |
-1.2441 |
|
-0.8126 |
-1.0076 |
-1.1607 |
| H9 |
-0.4403 |
1.5392 |
0.8759 |
|
0.4210 |
1.6140 |
0.7403 |
| H10 |
-0.4399 |
1.5266 |
-0.8985 |
|
0.4167 |
1.4505 |
-1.0266 |
| H11 |
1.7441 |
-1.4649 |
1.2891 |
|
-1.7206 |
-1.3735 |
1.4151 |
| H12 |
1.7421 |
-1.4869 |
-1.2651 |
|
-1.7243 |
-1.6126 |
-1.1279 |
| H13 |
-0.0239 |
-1.5580 |
1.2996 |
|
0.0484 |
-1.4414 |
1.4273 |
| H14 |
-0.0253 |
-1.5853 |
-1.2658 |
|
0.0443 |
-1.6867 |
-1.1265 |
| H15 |
0.7955 |
-0.2513 |
2.1642 |
|
-0.7869 |
-0.0771 |
2.1805 |
| H16 |
0.7862 |
-0.2928 |
-2.1588 |
|
-0.7871 |
-0.4860 |
-2.1233 |
| H17 |
2.0167 |
1.5582 |
-0.9033 |
|
-2.0401 |
1.4482 |
-1.0254 |
| H18 |
2.0177 |
1.5765 |
0.8692 |
|
-2.0373 |
1.6172 |
0.7391 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
S4 |
H5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5317 |
2.1718 |
2.8041 |
3.7595 |
1.5352 |
1.5296 |
1.5297 |
2.1597 |
2.1599 |
2.1689 |
2.1689 |
2.1826 |
2.1830 |
2.1780 |
2.1781 |
2.1826 |
2.1824 |
| C2 |
1.5317 |
|
1.0947 |
4.1432 |
4.8441 |
2.4637 |
2.4966 |
2.4966 |
2.6754 |
2.6728 |
2.7323 |
2.7309 |
3.4648 |
3.4651 |
2.7532 |
2.7548 |
1.0952 |
1.0952 |
| H3 |
2.1718 |
1.0947 |
| 4.9648 |
5.8063 |
3.4344 |
2.7411 |
2.7423 |
3.6878 |
3.6864 |
2.5200 |
2.5197 |
3.7492 |
3.7493 |
3.1030 |
3.1071 |
1.7696 |
1.7696 |
| S4 |
2.8041 |
4.1432 |
4.9648 |
| 1.3443 |
1.8334 |
3.2068 |
3.2030 |
2.4174 |
2.4174 |
4.2089 |
4.2071 |
2.8018 |
2.7996 |
3.5504 |
3.5418 |
4.4407 |
4.4417 |
| H5 |
3.7595 |
4.8441 |
5.8063 |
1.3443 |
| 2.3822 |
4.2949 |
4.2991 |
2.6082 |
2.6155 |
5.3529 |
5.3569 |
4.0097 |
4.0171 |
4.4042 |
4.4085 |
4.9689 |
4.9650 |
| C6 |
1.5352 |
2.4637 |
3.4344 |
1.8334 |
2.3822 |
| 2.5212 |
2.5212 |
1.0941 |
1.0941 |
3.4752 |
3.4751 |
2.8107 |
2.8128 |
2.7545 |
2.7530 |
2.7126 |
2.7114 |
| C7 |
1.5296 |
2.4966 |
2.7411 |
3.2068 |
4.2949 |
2.5212 |
| 2.5053 |
2.7486 |
3.4653 |
1.0947 |
2.7571 |
1.0939 |
2.7606 |
1.0951 |
3.4684 |
3.4639 |
2.7496 |
| C8 |
1.5297 |
2.4966 |
2.7423 |
3.2030 |
4.2991 |
2.5212 |
2.5053 |
| 3.4654 |
2.7516 |
2.7556 |
1.0947 |
2.7618 |
1.0939 |
3.4685 |
1.0951 |
2.7488 |
3.4639 |
| H9 |
2.1597 |
2.6754 |
3.6878 |
2.4174 |
2.6082 |
1.0941 |
2.7486 |
3.4654 |
| 1.7745 |
3.7373 |
4.3017 |
3.1537 |
3.8107 |
2.5284 |
3.7510 |
3.0336 |
2.4583 |
| H10 |
2.1599 |
2.6728 |
3.6864 |
2.4174 |
2.6155 |
1.0941 |
3.4653 |
2.7516 |
1.7745 |
| 4.3017 |
3.7385 |
3.8105 |
3.1608 |
3.7506 |
2.5302 |
2.4568 |
3.0277 |
| H11 |
2.1689 |
2.7323 |
2.5200 |
4.2089 |
5.3529 |
3.4752 |
1.0947 |
2.7556 |
3.7373 |
4.3017 |
| 2.5543 |
1.7704 |
3.1102 |
1.7715 |
3.7656 |
3.7444 |
3.0825 |
| H12 |
2.1689 |
2.7309 |
2.5197 |
4.2071 |
5.3569 |
3.4751 |
2.7571 |
1.0947 |
4.3017 |
3.7385 |
2.5543 |
| 3.1147 |
1.7702 |
3.7659 |
1.7716 |
3.0788 |
3.7438 |
| H13 |
2.1826 |
3.4648 |
3.7492 |
2.8018 |
4.0097 |
2.8107 |
1.0939 |
2.7618 |
3.1537 |
3.8105 |
1.7704 |
3.1147 |
| 2.5655 |
1.7682 |
3.7706 |
4.3275 |
3.7655 |
| H14 |
2.1830 |
3.4651 |
3.7493 |
2.7996 |
4.0171 |
2.8128 |
2.7606 |
1.0939 |
3.8107 |
3.1608 |
3.1102 |
1.7702 |
2.5655 |
| 3.7707 |
1.7682 |
3.7660 |
4.3277 |
| H15 |
2.1780 |
2.7532 |
3.1030 |
3.5504 |
4.4042 |
2.7545 |
1.0951 |
3.4685 |
2.5284 |
3.7506 |
1.7715 |
3.7659 |
1.7682 |
3.7707 |
| 4.3232 |
3.7650 |
2.5519 |
| H16 |
2.1781 |
2.7548 |
3.1071 |
3.5418 |
4.4085 |
2.7530 |
3.4684 |
1.0951 |
3.7510 |
2.5302 |
3.7656 |
1.7716 |
3.7706 |
1.7682 |
4.3232 |
| 2.5527 |
3.7656 |
| H17 |
2.1826 |
1.0952 |
1.7696 |
4.4407 |
4.9689 |
2.7126 |
3.4639 |
2.7488 |
3.0336 |
2.4568 |
3.7444 |
3.0788 |
4.3275 |
3.7660 |
3.7650 |
2.5527 |
| 1.7726 |
| H18 |
2.1824 |
1.0952 |
1.7696 |
4.4417 |
4.9650 |
2.7114 |
2.7496 |
3.4639 |
2.4583 |
3.0277 |
3.0825 |
3.7438 |
3.7655 |
4.3277 |
2.5519 |
3.7656 |
1.7726 |
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Maximum atom distance is 5.8063Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
S4 |
112.392 |
|
C2 |
C1 |
C6 |
106.889 |
|
C2 |
C1 |
C7 |
109.277 |
|
C2 |
C1 |
C8 |
109.277 |
|
C6 |
C1 |
C7 |
110.692 |
|
C6 |
C1 |
C8 |
110.689 |
|
C7 |
C1 |
C8 |
109.951 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H3 |
110.461 |
|
C1 |
C2 |
H17 |
111.287 |
|
C1 |
C2 |
H18 |
111.272 |
|
C1 |
C6 |
H9 |
109.298 |
|
C1 |
C6 |
H10 |
109.314 |
|
C1 |
C7 |
H11 |
110.373 |
|
C1 |
C7 |
H13 |
111.517 |
|
C1 |
C7 |
H15 |
111.079 |
|
C1 |
C8 |
H12 |
110.371 |
|
C1 |
C8 |
H14 |
111.542 |
|
C1 |
C8 |
H16 |
111.076 |
|
H3 |
C2 |
H17 |
107.819 |
|
H3 |
C2 |
H18 |
107.815 |
|
S4 |
C6 |
H9 |
108.688 |
|
S4 |
C6 |
H10 |
108.689 |
|
H5 |
S4 |
C6 |
95.896 |
|
H9 |
C6 |
H10 |
108.376 |
|
H11 |
C7 |
H13 |
107.986 |
|
H11 |
C7 |
H15 |
107.992 |
|
H12 |
C8 |
H14 |
107.958 |
|
H12 |
C8 |
H16 |
107.997 |
|
H13 |
C7 |
H15 |
107.754 |
|
H14 |
C8 |
H16 |
107.756 |
|
H17 |
C2 |
H18 |
108.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.