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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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7628 0.7361 0.0000   -2.4801 1.2174 0.7361
C2 1.4993 -0.1406 0.0000   -1.3459 0.6606 -0.1406
C3 -1.4675 -1.0676 1.2797   0.7535 -1.7954 -1.0676
C4 -1.4675 -1.0676 -1.2797   1.8812 0.5021 -1.0676
S5 -0.0093 1.0305 0.0000   0.0083 -0.0041 1.0305
C6 -1.4675 -0.2175 0.0000   1.3174 -0.6466 -0.2175
H7 3.6642 0.0972 0.0000   -3.2893 1.6145 0.0972
H8 -2.3368 0.4642 0.0000   2.0978 -1.0297 0.4642
H9 -1.4679 -0.4255 2.1757   0.3591 -2.5999 -0.4255
H10 -1.4679 -0.4255 -2.1757   2.2764 1.3063 -0.4255
H11 2.7879 1.3798 0.8956   -2.8973 0.4244 1.3798
H12 2.7879 1.3798 -0.8956   -2.1080 2.0324 1.3798
H13 1.4541 -0.7715 -0.9021   -0.9078 1.4505 -0.7715
H14 1.4541 -0.7715 0.9021   -1.7028 -0.1691 -0.7715
H15 -2.3648 -1.7150 1.3013   1.5495 -2.2101 -1.7150
H16 -2.3648 -1.7150 -1.3013   2.6962 0.1262 -1.7150
H17 -0.5774 -1.7207 1.3123   -0.0599 -1.4325 -1.7207
H18 -0.5774 -1.7207 -1.3123   1.0966 0.9236 -1.7207
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5379 4.7735 4.7735 2.7877 4.3364 1.1048 5.1069 4.8971 4.8971 1.1032 1.1032 2.1907 2.1907 5.8303 5.8303 4.3491 4.3491
C2 1.5379 3.3613 3.3613 1.9098 2.9678 2.1779 3.8835 3.6904 3.6904 2.1850 2.1850 1.1017 1.1017 4.3707 4.3707 2.9209 2.9209
C3 4.7735 3.3613 2.5594 2.8576 1.5363 5.4156 2.1771 1.1023 3.5145 4.9239 5.3693 3.6583 2.9607 1.1066 2.8081 1.1044 2.8173
C4 4.7735 3.3613 2.5594 2.8576 1.5363 5.4156 2.1771 3.5145 1.1023 5.3693 4.9239 2.9607 3.6583 2.8081 1.1066 2.8173 1.1044
S5 2.7877 1.9098 2.8576 2.8576 1.9193 3.7902 2.3954 2.9968 2.9968 2.9578 2.9578 2.4904 2.4904 3.8443 3.8443 3.1006 3.1006
C6 4.3364 2.9678 1.5363 1.5363 1.9193 5.1413 1.1047 2.1856 2.1856 4.6327 4.6327 3.1074 3.1074 2.1773 2.1773 2.1849 2.1849
H7 1.1048 2.1779 5.4156 5.4156 3.7902 5.1413 6.0123 5.5987 5.5987 1.7931 1.7931 2.5403 2.5403 6.4285 6.4285 4.7977 4.7977
H8 5.1069 3.8835 2.1771 2.1771 2.3954 1.1047 6.0123 2.5060 2.5060 5.2824 5.2824 4.0880 4.0880 2.5382 2.5382 3.0970 3.0970
H9 4.8971 3.6904 1.1023 3.5145 2.9968 2.1856 5.5987 2.5060 4.3514 4.7968 5.5501 4.2580 3.2062 1.7977 3.8153 1.7933 3.8258
H10 4.8971 3.6904 3.5145 1.1023 2.9968 2.1856 5.5987 2.5060 4.3514 5.5501 4.7968 3.2062 4.2580 3.8153 1.7977 3.8258 1.7933
H11 1.1032 2.1850 4.9239 5.3693 2.9578 4.6327 1.7931 5.2824 4.7968 5.5501 1.7912 3.1046 2.5312 6.0243 6.3995 4.5948 5.0807
H12 1.1032 2.1850 5.3693 4.9239 2.9578 4.6327 1.7931 5.2824 5.5501 4.7968 1.7912 2.5312 3.1046 6.3995 6.0243 5.0807 4.5948
H13 2.1907 1.1017 3.6583 2.9607 2.4904 3.1074 2.5403 4.0880 4.2580 3.2062 3.1046 2.5312 1.8041 4.5087 3.9539 3.1514 2.2795
H14 2.1907 1.1017 2.9607 3.6583 2.4904 3.1074 2.5403 4.0880 3.2062 4.2580 2.5312 3.1046 1.8041 3.9539 4.5087 2.2795 3.1514
H15 5.8303 4.3707 1.1066 2.8081 3.8443 2.1773 6.4285 2.5382 1.7977 3.8153 6.0243 6.3995 4.5087 3.9539 2.6025 1.7874 3.1662
H16 5.8303 4.3707 2.8081 1.1066 3.8443 2.1773 6.4285 2.5382 3.8153 1.7977 6.3995 6.0243 3.9539 4.5087 2.6025 3.1662 1.7874
H17 4.3491 2.9209 1.1044 2.8173 3.1006 2.1849 4.7977 3.0970 1.7933 3.8258 4.5948 5.0807 3.1514 2.2795 1.7874 3.1662 2.6246
H18 4.3491 2.9209 2.8173 1.1044 3.1006 2.1849 4.7977 3.0970 3.8258 1.7933 5.0807 4.5948 2.2795 3.1514 3.1662 1.7874 2.6246
Maximum atom distance is 6.4285Å 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 107.423 C2 S5 C6 101.622
C3 C6 C4 112.808 C3 C6 S5 111.087
C4 C6 S5 111.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 111.110 C1 C2 H14 111.110
C2 C1 H7 109.918 C2 C1 H11 110.568
C2 C1 H12 110.568 C3 C6 H8 109.964
C4 C6 H8 109.964 S5 C2 H13 108.585
S5 C2 H14 108.585 S5 C6 H8 101.343
C6 C3 H9 110.777 C6 C3 H15 109.873
C6 C3 H17 110.597 C6 C4 H10 110.777
C6 C4 H16 109.873 C6 C4 H18 110.597
H7 C1 H11 108.592 H7 C1 H12 108.592
H9 C3 H15 108.941 H9 C3 H17 108.711
H10 C4 H16 108.941 H10 C4 H18 108.711
H11 C1 H12 108.546 H13 C2 H14 109.928
H15 C3 H17 107.872 H16 C4 H18 107.872

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