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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.
picture of 1-Propanethiol, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 S4 112.197 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.