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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

B1B95/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7947 -0.0157 -0.3258   -2.3601 1.5317 -0.0157
C2 1.3122 0.0936 -0.6370   -0.8935 1.1530 0.0936
C3 -1.7415 -1.2475 -0.4906   1.7784 -0.3329 -1.2475
C4 -1.7422 1.2796 -0.3675   1.7244 -0.4435 1.2796
S5 0.3659 -0.0531 0.9134   -0.7331 -0.6563 -0.0531
C6 -1.3763 -0.0207 0.3314   1.0864 -0.9076 -0.0207
H7 3.3866 0.0747 -1.2475   -2.4818 2.6204 0.0747
H8 -1.9151 -0.0673 1.2911   1.1436 -2.0066 -0.0673
H9 -1.5040 -2.1733 0.0486   1.3264 -0.7107 -2.1733
H10 -1.4722 2.1506 0.2433   1.2115 -0.8712 2.1506
H11 3.0326 -0.9822 0.1396   -2.7798 1.2202 -0.9822
H12 3.1155 0.7786 0.3626   -2.9531 1.0571 0.7786
H13 1.0928 1.0608 -1.1111   -0.4864 1.4806 1.0608
H14 1.0068 -0.7044 -1.3290   -0.3127 1.6377 -0.7044
H15 -2.8178 -1.2460 -0.7231   2.8461 -0.6019 -1.2460
H16 -2.8247 1.3150 -0.5650   2.7822 -0.7467 1.3150
H17 -1.2026 -1.2614 -1.4493   1.7208 0.7654 -1.2614
H18 -1.2331 1.3690 -1.3384   1.6989 0.6525 1.3690
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5187 4.7033 4.7183 2.7269 4.2224 1.0992 4.9798 4.8243 4.8190 1.0988 1.0990 2.1615 2.1627 5.7594 5.7797 4.3350 4.3779
C2 1.5187 3.3385 3.2877 1.8223 2.8599 2.1625 3.7628 3.6797 3.5720 2.1726 2.1726 1.0993 1.0995 4.3427 4.3141 2.9699 2.9322
C3 4.7033 3.3385 2.5301 2.7998 1.5212 5.3497 2.1441 1.0973 3.4869 4.8228 5.3314 3.7076 2.9242 1.1011 2.7830 1.0999 2.7970
C4 4.7183 3.2877 2.5301 2.8038 1.5210 5.3415 2.1436 3.4860 1.0976 5.3077 4.9378 2.9390 3.5239 2.7680 1.1009 2.8139 1.0999
S5 2.7269 1.8223 2.7998 2.8038 1.8371 3.7163 2.3120 2.9563 2.9469 2.9280 2.9250 2.4224 2.4214 3.7732 3.7732 3.0826 3.1065
C6 4.2224 2.8599 1.5212 1.5210 1.8371 5.0187 1.1015 2.1748 2.1752 4.5166 4.5625 3.0573 2.9838 2.1659 2.1646 2.1772 2.1772
H7 1.0992 2.1625 5.3497 5.3415 3.7163 5.0187 5.8798 5.5364 5.4900 1.7794 1.7780 2.5006 2.5055 6.3650 6.3706 4.7841 4.7985
H8 4.9798 3.7628 2.1441 2.1436 2.3120 1.1015 5.8798 2.4794 2.4926 5.1616 5.1850 4.0112 3.9759 2.5022 2.4866 3.0729 3.0728
H9 4.8243 3.6797 1.0973 3.4860 2.9563 2.1748 5.5364 2.4794 4.3284 4.6913 5.4911 4.3067 3.2186 1.7836 3.7800 1.7793 3.8138
H10 4.8190 3.5720 3.4869 1.0976 2.9469 2.1752 5.4900 2.4926 4.3284 5.4880 4.7900 3.0986 4.0949 3.7791 1.7835 3.8183 1.7804
H11 1.0988 2.1726 4.8228 5.3077 2.9280 4.5166 1.7794 5.1616 4.6913 5.4880 1.7768 3.0824 2.5176 5.9195 6.3310 4.5321 5.0901
H12 1.0990 2.1726 5.3314 4.9378 2.9250 4.5625 1.7780 5.1850 5.4911 4.7900 1.7768 2.5186 3.0834 6.3625 6.0361 5.1080 4.7067
H13 2.1615 1.0993 3.7076 2.9390 2.4224 3.0573 2.5006 4.0112 4.3067 3.0986 3.0824 2.5186 1.7807 4.5568 3.9635 3.2827 2.3572
H14 2.1627 1.0995 2.9242 3.5239 2.4214 2.9838 2.5055 3.9759 3.2186 4.0949 2.5176 3.0834 1.7807 3.9099 4.3979 2.2817 3.0522
H15 5.7594 4.3427 1.1011 2.7680 3.7732 2.1659 6.3650 2.5022 1.7836 3.7791 5.9195 6.3625 4.5568 3.9099 2.5659 1.7709 3.1189
H16 5.7797 4.3141 2.7830 1.1009 3.7732 2.1646 6.3706 2.4866 3.7800 1.7835 6.3310 6.0361 3.9635 4.3979 2.5659 3.1703 1.7704
H17 4.3350 2.9699 1.0999 2.8139 3.0826 2.1772 4.7841 3.0729 1.7793 3.8183 4.5321 5.1080 3.2827 2.2817 1.7709 3.1703 2.6329
H18 4.3779 2.9322 2.7970 1.0999 3.1065 2.1772 4.7985 3.0728 3.8138 1.7804 5.0901 4.7067 2.3572 3.0522 3.1189 1.7704 2.6329
Maximum atom distance is 6.3706Å 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 109.074 C2 S5 C6 102.799
C3 C6 C4 112.545 C3 C6 S5 112.621
C4 C6 S5 112.880
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.280 C1 C2 H14 110.360
C2 C1 H7 110.365 C2 C1 H11 111.193
C2 C1 H12 111.184 C3 C6 H8 108.617
C4 C6 H8 108.593 S5 C2 H13 109.518
S5 C2 H14 109.435 S5 C6 H8 100.783
C6 C3 H9 111.278 C6 C3 H15 110.345
C6 C3 H17 111.320 C6 C4 H10 111.316
C6 C4 H16 110.269 C6 C4 H18 111.331
H7 C1 H11 108.113 H7 C1 H12 107.971
H9 C3 H15 108.447 H9 C3 H17 108.159
H10 C4 H16 108.435 H10 C4 H18 108.236
H11 C1 H12 107.888 H13 C2 H14 108.157
H15 C3 H17 107.146 H16 C4 H18 107.108

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