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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
Maximum atom distance is 5.8063Å between atoms H3 and H5.
picture of 1-Propanethiol, 2,2-dimethyl-
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.