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Geometry for C5H12S (Propane, 2-(ethylthio)-) 1A' C1

1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N

MP2/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.7917 -0.0128 -0.3391   2.6756 -0.8657 -0.0128
C2 -1.2983 0.1537 -0.6276   1.4418 0.0238 0.1537
C3 1.7229 1.3058 -0.3104   -1.4328 1.0058 1.3058
C4 1.7479 -1.2200 -0.5601   -1.3506 1.2429 -1.2200
S5 -0.3674 -0.1139 0.9216   -0.0540 -0.9906 -0.1139
C6 1.3754 -0.0369 0.3370   -1.3897 0.2723 -0.0369
H7 -3.3790 0.1582 -1.2565   3.5942 -0.2801 0.1582
H8 1.9347 -0.1253 1.2873   -2.2966 -0.3549 -0.1253
H9 1.4529 2.1467 0.3479   -1.4646 0.2950 2.1467
H10 1.5179 -2.1783 -0.0687   -1.3485 0.7003 -2.1783
H11 -3.1269 0.7086 0.4241   2.6590 -1.6991 0.7086
H12 -3.0094 -1.0283 0.0295   2.7182 -1.2917 -1.0283
H13 -0.9765 -0.5769 -1.3892   1.4699 0.8501 -0.5769
H14 -1.0993 1.1670 -1.0157   1.4244 0.4596 1.1670
H15 2.8059 1.3556 -0.5210   -2.3271 1.6521 1.3556
H16 2.8271 -1.1933 -0.7951   -2.2311 1.9097 -1.1933
H17 1.1931 1.4308 -1.2700   -0.5488 1.6538 1.4308
H18 1.1999 -1.1806 -1.5169   -0.4512 1.8808 -1.1806
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5301 4.7032 4.7026 2.7344 4.2217 1.1027 4.9996 4.8117 4.8307 1.1024 1.1020 2.1716 2.1712 5.7653 5.7595 4.3392 4.3225
C2 1.5301 3.2489 3.3424 1.8271 2.8488 2.1737 3.7679 3.5345 3.6989 2.1812 2.1810 1.1034 1.1032 4.2779 4.3429 2.8723 2.9686
C3 4.7032 3.2489 2.5382 2.8111 1.5305 5.3143 2.1553 1.1016 3.4985 4.9413 5.2875 3.4633 2.9123 1.1045 2.7748 1.1033 2.8127
C4 4.7026 3.3424 2.5382 2.8095 1.5308 5.3544 2.1555 3.4995 1.1013 5.3341 4.7976 2.9195 3.7433 2.7847 1.1047 2.7997 1.1033
S5 2.7344 1.8271 2.8111 2.8095 1.8399 3.7267 2.3310 2.9586 2.9659 2.9221 2.9346 2.4341 2.4351 3.7829 3.7837 3.1023 3.0888
C6 4.2217 2.8488 1.5305 1.5308 1.8399 5.0182 1.1062 2.1850 2.1842 4.5645 4.5060 2.9670 3.0665 2.1729 2.1740 2.1840 2.1854
H7 1.1027 2.1737 5.3143 5.3544 3.7267 5.0182 5.8980 5.4659 5.5543 1.7864 1.7884 2.5160 2.5046 6.3426 6.3683 4.7459 4.7778
H8 4.9996 3.7679 2.1553 2.1555 2.3310 1.1062 5.8980 2.5053 2.4955 5.2019 5.1808 3.9803 4.0223 2.4944 2.5046 3.0840 3.0850
H9 4.8117 3.5345 1.1016 3.4995 2.9586 2.1850 5.4659 2.5053 4.3456 4.8009 5.4858 4.0420 3.0550 1.7921 3.7882 1.7883 3.8227
H10 4.8307 3.6989 3.4985 1.1013 2.9659 2.1842 5.5543 2.4955 4.3456 5.4910 4.6721 3.2450 4.3518 3.7884 1.7922 3.8176 1.7872
H11 1.1024 2.1812 4.9413 5.3341 2.9221 4.5645 1.7864 5.2019 4.8009 5.4910 1.7850 3.0927 2.5287 6.0424 6.3681 4.6961 5.1047
H12 1.1020 2.1810 5.2875 4.7976 2.9346 4.5060 1.7884 5.1808 5.4858 4.6721 1.7850 2.5197 3.0920 6.3090 5.8967 5.0395 4.4870
H13 2.1716 1.1034 3.4633 2.9195 2.4341 2.9670 2.5160 3.9803 4.0420 3.2450 3.0927 2.5197 1.7877 4.3353 3.8987 2.9584 2.2622
H14 2.1712 1.1032 2.9123 3.7433 2.4351 3.0665 2.5046 4.0223 3.0550 4.3518 2.5287 3.0920 1.7877 3.9410 4.5865 2.3214 3.3240
H15 5.7653 4.2779 1.1045 2.7847 3.7829 2.1729 6.3426 2.4944 1.7921 3.7884 6.0424 6.3090 4.3353 3.9410 2.5637 1.7799 3.1628
H16 5.7595 4.3429 2.7748 1.1047 3.7837 2.1740 6.3683 2.5046 3.7882 1.7922 6.3681 5.8967 3.8987 4.5865 2.5637 3.1275 1.7801
H17 4.3392 2.8723 1.1033 2.7997 3.1023 2.1840 4.7459 3.0840 1.7883 3.8176 4.6961 5.0395 2.9584 2.3214 1.7799 3.1275 2.6230
H18 4.3225 2.9686 2.8127 1.1033 3.0888 2.1854 4.7778 3.0850 3.8227 1.7872 5.1047 4.4870 2.2622 3.3240 3.1628 1.7801 2.6230
Maximum atom distance is 6.3683Å between atoms H7 and H16.
picture of Propane, 2-(ethylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S5 108.751 C2 S5 C6 101.952
C3 C6 C4 112.016 C3 C6 S5 112.716
C4 C6 S5 112.604
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.043 C1 C2 H14 110.021
C2 C1 H7 110.250 C2 C1 H11 110.861
C2 C1 H12 110.864 C3 C6 H8 108.585
C4 C6 H8 108.582 S5 C2 H13 109.854
S5 C2 H14 109.936 S5 C6 H8 101.689
C6 C3 H9 111.181 C6 C3 H15 110.050
C6 C3 H17 110.996 C6 C4 H10 111.111
C6 C4 H16 110.099 C6 C4 H18 111.085
H7 C1 H11 108.216 H7 C1 H12 108.418
H9 C3 H15 108.652 H9 C3 H17 108.398
H10 C4 H16 108.662 H10 C4 H18 108.321
H11 C1 H12 108.141 H13 C2 H14 108.228
H15 C3 H17 107.452 H16 C4 H18 107.452

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