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Geometry for C5H12S (1-Propanethiol, 2,2-dimethyl-)

1910171554

mPW1PW91/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7914 0.0047 0.0028   -0.7912 0.0150 0.0033
C2 2.0069 -0.9078 -0.1950   -2.0187 -0.8790 -0.2048
H3 2.9332 -0.3358 -0.0977   -2.9374 -0.2962 -0.1002
S4 -2.0202 0.0752 -0.0046   2.0210 0.0488 -0.0048
H5 -2.8321 -0.9944 0.0529   2.8189 -1.0320 0.0396
C6 -0.4571 -0.8784 -0.1397   0.4455 -0.8825 -0.1503
C7 0.8055 1.0992 -1.0673   -0.7914 1.1223 -1.0538
C8 0.8554 0.6325 1.3971   -0.8466 0.6270 1.4049
H9 -0.4406 -1.3759 -1.1115   0.4222 -1.3682 -1.1279
H10 -0.4520 -1.6388 0.6435   0.4307 -1.6521 0.6238
H11 1.7306 1.6782 -1.0062   -1.7088 1.7126 -0.9853
H12 1.7689 1.2226 1.5068   -1.7522 1.2277 1.5220
H13 -0.0300 1.7930 -0.9491   0.0532 1.8036 -0.9277
H14 0.0034 1.2892 1.5822   0.0140 1.2702 1.5974
H15 0.7419 0.6697 -2.0708   -0.7337 0.7039 -2.0624
H16 0.8575 -0.1377 2.1735   -0.8585 -0.1522 2.1722
H17 2.0284 -1.7077 0.5504   -2.0505 -1.6874 0.5311
H18 2.0008 -1.3684 -1.1868   -2.0189 -1.3278 -1.2019
Atom - Atom Distances (Å)
  C1 C2 H3 S4 H5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5328 2.1711 2.8124 3.7591 1.5358 1.5308 1.5304 2.1600 2.1581 2.1681 2.1681 2.1860 2.1829 2.1782 2.1764 2.1823 2.1824
C2 1.5328 1.0930 4.1497 4.8462 2.4648 2.4965 2.4967 2.6551 2.6989 2.7243 2.7370 3.4658 3.4640 2.7582 2.7430 1.0936 1.0935
H3 2.1711 1.0930 4.9713 5.8048 3.4337 2.7435 2.7367 3.6732 3.7023 2.5155 2.5216 3.7466 3.7479 3.1155 3.0833 1.7666 1.7668
S4 2.8124 4.1497 4.9713 1.3442 1.8360 3.1878 3.2472 2.4137 2.4119 4.2001 4.2377 2.7935 2.8437 3.5002 3.6153 4.4585 4.4328
H5 3.7591 4.8462 5.8048 1.3442 2.3857 4.3440 4.2487 2.6871 2.5356 5.3929 5.3102 4.0774 3.9489 4.4780 4.3410 4.9378 5.0034
C6 1.5358 2.4648 3.4337 1.8360 2.3857 2.5230 2.5233 1.0919 1.0916 3.4746 3.4756 2.8238 2.8062 2.7501 2.7618 2.7096 2.7161
C7 1.5308 2.4965 2.7435 3.1878 4.3440 2.5230 2.5087 2.7715 3.4648 1.0930 2.7512 1.0924 2.7747 1.0934 3.4693 3.4629 2.7444
C8 1.5304 2.4967 2.7367 3.2472 4.2487 2.5233 2.5087 3.4650 2.7269 2.7632 1.0930 2.7631 1.0915 3.4700 1.0936 2.7513 3.4629
H9 2.1600 2.6551 3.6732 2.4137 2.6871 1.0919 2.7715 3.4650 1.7746 3.7487 4.2999 3.1995 3.8151 2.5501 3.7429 2.9947 2.4426
H10 2.1581 2.6989 3.7023 2.4119 2.5356 1.0916 3.4648 2.7269 1.7746 4.2997 3.7236 3.8068 3.1083 3.7579 2.5118 2.4831 3.0723
H11 2.1681 2.7243 2.5155 4.2001 5.3929 3.4746 1.0930 2.7632 3.7487 4.2997 2.5542 1.7652 3.1359 1.7687 3.7643 3.7384 3.0639
H12 2.1681 2.7370 2.5216 4.2377 5.3102 3.4756 2.7512 1.0930 4.2999 3.7236 2.5542 3.0972 1.7684 3.7629 1.7679 3.0933 3.7446
H13 2.1860 3.4658 3.7466 2.7935 4.0774 2.8238 1.0924 2.7631 3.1995 3.8068 1.7652 3.0972 2.5811 1.7652 3.7770 4.3290 3.7649
H14 2.1829 3.4640 3.7479 2.8437 3.9489 2.8062 2.7747 1.0915 3.8151 3.1083 3.1359 1.7684 2.5811 3.7780 1.7650 3.7612 4.3265
H15 2.1782 2.7582 3.1155 3.5002 4.4780 2.7501 1.0934 3.4700 2.5501 3.7579 1.7687 3.7629 1.7652 3.7780 4.3220 3.7654 2.5534
H16 2.1764 2.7430 3.0833 3.6153 4.3410 2.7618 3.4693 1.0936 3.7429 2.5118 3.7643 1.7679 3.7770 1.7650 4.3220 2.5438 3.7568
H17 2.1823 1.0936 1.7666 4.4585 4.9378 2.7096 3.4629 2.7513 2.9947 2.4831 3.7384 3.0933 4.3290 3.7612 3.7654 2.5438 1.7702
H18 2.1824 1.0935 1.7668 4.4328 5.0034 2.7161 2.7444 3.4629 2.4426 3.0723 3.0639 3.7446 3.7649 4.3265 2.5534 3.7568 1.7702
Maximum atom distance is 5.8048Å 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 112.743 C2 C1 C6 106.882
C2 C1 C7 109.153 C2 C1 C8 109.186
C6 C1 C7 110.717 C6 C1 C8 110.757
C7 C1 C8 110.070
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H3 110.431 C1 C2 H17 111.289
C1 C2 H18 111.306 C1 C6 H9 109.411
C1 C6 H10 109.279 C1 C7 H11 110.330
C1 C7 H13 111.797 C1 C7 H15 111.109
C1 C8 H12 110.355 C1 C8 H14 111.631
C1 C8 H16 110.976 H3 C2 H17 107.783
H3 C2 H18 107.815 S4 C6 H9 108.357
S4 C6 H10 108.240 H5 S4 C6 95.976
H9 C6 H10 108.727 H11 C7 H13 107.749
H11 C7 H15 107.981 H12 C8 H14 108.096
H12 C8 H16 107.899 H13 C7 H15 107.718
H14 C8 H16 107.745 H17 C2 H18 108.071

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.