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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

B3LYP/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6585 0.9942 0.0000   -2.4688 0.9862 0.9942
C2 1.4824 0.0220 0.0000   -1.3766 0.5499 0.0220
C3 -1.3838 -1.1755 1.2692   0.8142 -1.6920 -1.1755
C4 -1.3838 -1.1755 -1.2692   1.7559 0.6653 -1.1755
S5 -0.0778 0.9728 0.0000   0.0722 -0.0288 0.9728
C6 -1.3838 -0.3236 0.0000   1.2850 -0.5133 -0.3236
H7 3.6009 0.4445 0.0000   -3.3439 1.3358 0.4445
H8 -2.2841 0.2961 0.0000   2.1211 -0.8473 0.2961
H9 -1.4233 -0.5541 2.1626   0.5195 -2.5363 -0.5541
H10 -1.4233 -0.5541 -2.1626   2.1240 1.4803 -0.5541
H11 2.6411 1.6349 0.8820   -2.7798 0.1607 1.6349
H12 2.6411 1.6349 -0.8820   -2.1254 1.7988 1.6349
H13 1.5200 -0.6147 -0.8835   -1.0838 1.3843 -0.6147
H14 1.5200 -0.6147 0.8835   -1.7393 -0.2566 -0.6147
H15 -2.2499 -1.8417 1.2748   1.6165 -2.0184 -1.8417
H16 -2.2499 -1.8417 -1.2748   2.5622 0.3492 -1.8417
H17 -0.4927 -1.8020 1.3291   -0.0355 -1.4171 -1.8020
H18 -0.4927 -1.8020 -1.3291   0.9506 1.0515 -1.8020
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5259 4.7601 4.7601 2.7363 4.2516 1.0910 4.9916 4.8719 4.8719 1.0903 1.0903 2.1600 2.1600 5.8103 5.8103 4.4176 4.4176
C2 1.5259 3.3556 3.3556 1.8270 2.8869 2.1602 3.7765 3.6677 3.6677 2.1729 2.1729 1.0897 1.0897 4.3622 4.3622 2.9991 2.9991
C3 4.7601 3.3556 2.5384 2.8163 1.5286 5.3928 2.1417 1.0890 3.4879 4.9241 5.3596 3.6579 2.9825 1.0927 2.7687 1.0910 2.8175
C4 4.7601 3.3556 2.5384 2.8163 1.5286 5.3928 2.1417 3.4879 1.0890 5.3596 4.9241 2.9825 3.6579 2.7687 1.0927 2.8175 1.0910
S5 2.7363 1.8270 2.8163 2.8163 1.8401 3.7164 2.3078 2.9696 2.9696 2.9340 2.9340 2.4194 2.4194 3.7768 3.7768 3.1045 3.1045
C6 4.2516 2.8869 1.5286 1.5286 1.8401 5.0435 1.0930 2.1752 2.1752 4.5621 4.5621 3.0491 3.0491 2.1633 2.1633 2.1786 2.1786
H7 1.0910 2.1602 5.3928 5.3928 3.7164 5.0435 5.8869 5.5603 5.5603 1.7652 1.7652 2.4965 2.4965 6.4096 6.4096 4.8550 4.8550
H8 4.9916 3.7765 2.1417 2.1417 2.3078 1.0930 5.8869 2.4780 2.4780 5.1796 5.1796 4.0102 4.0102 2.4893 2.4893 3.0623 3.0623
H9 4.8719 3.6677 1.0890 3.4879 2.9696 2.1752 5.5603 2.4780 4.3252 4.7907 5.5300 4.2362 3.2098 1.7691 3.7626 1.7658 3.8231
H10 4.8719 3.6677 3.4879 1.0890 2.9696 2.1752 5.5603 2.4780 4.3252 5.5300 4.7907 3.2098 4.2362 3.7626 1.7691 3.8231 1.7658
H11 1.0903 2.1729 4.9241 5.3596 2.9340 4.5621 1.7652 5.1796 4.7907 5.5300 1.7640 3.0716 2.5135 6.0135 6.3765 4.6725 5.1499
H12 1.0903 2.1729 5.3596 4.9241 2.9340 4.5621 1.7652 5.1796 5.5300 4.7907 1.7640 2.5135 3.0716 6.3765 6.0135 5.1499 4.6725
H13 2.1600 1.0897 3.6579 2.9825 2.4194 3.0491 2.4965 4.0102 4.2362 3.2098 3.0716 2.5135 1.7670 4.5139 3.9838 3.2181 2.3789
H14 2.1600 1.0897 2.9825 3.6579 2.4194 3.0491 2.4965 4.0102 3.2098 4.2362 2.5135 3.0716 1.7670 3.9838 4.5139 2.3789 3.2181
H15 5.8103 4.3622 1.0927 2.7687 3.7768 2.1633 6.4096 2.4893 1.7691 3.7626 6.0135 6.3765 4.5139 3.9838 2.5495 1.7585 3.1416
H16 5.8103 4.3622 2.7687 1.0927 3.7768 2.1633 6.4096 2.4893 3.7626 1.7691 6.3765 6.0135 3.9838 4.5139 2.5495 3.1416 1.7585
H17 4.4176 2.9991 1.0910 2.8175 3.1045 2.1786 4.8550 3.0623 1.7658 3.8231 4.6725 5.1499 3.2181 2.3789 1.7585 3.1416 2.6583
H18 4.4176 2.9991 2.8175 1.0910 3.1045 2.1786 4.8550 3.0623 3.8231 1.7658 5.1499 4.6725 2.3789 3.2181 3.1416 1.7585 2.6583
Maximum atom distance is 6.4096Å between atoms H7 and H15.
picture of Propane, 2-(ethylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S5 109.064 C2 S5 C6 103.856
C3 C6 C4 112.262 C3 C6 S5 113.116
C4 C6 S5 113.116
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.227 C1 C2 H14 110.227
C2 C1 H7 110.165 C2 C1 H11 111.229
C2 C1 H12 111.229 C3 C6 H8 108.418
C4 C6 H8 108.418 S5 C2 H13 109.484
S5 C2 H14 109.484 S5 C6 H8 100.676
C6 C3 H9 111.295 C6 C3 H15 110.121
C6 C3 H17 111.449 C6 C4 H10 111.295
C6 C4 H16 110.121 C6 C4 H18 111.449
H7 C1 H11 108.049 H7 C1 H12 108.049
H9 C3 H15 108.359 H9 C3 H17 108.200
H10 C4 H16 108.359 H10 C4 H18 108.200
H11 C1 H12 107.998 H13 C2 H14 108.341
H15 C3 H17 107.273 H16 C4 H18 107.273

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