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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/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.8759 -0.0008 -0.1017   -2.6349 1.1569 -0.0008
C2 1.3723 0.0016 -0.4609   -1.1049 0.9353 0.0016
C3 -1.6878 -1.2785 -0.3087   1.6825 -0.3367 -1.2785
C4 -1.6874 1.2787 -0.3074   1.6816 -0.3377 1.2787
S5 0.4044 -0.0009 1.0965   -0.7808 -0.8695 -0.0009
C6 -1.3320 -0.0004 0.4831   1.0593 -0.9410 -0.0004
H7 3.4808 0.0011 -1.0267   -2.8552 2.2400 0.0011
H8 -1.9087 -0.0007 1.4275   1.2463 -2.0317 -0.0007
H9 -1.4414 -2.1831 0.2728   1.2386 -0.7860 -2.1831
H10 -1.4405 2.1826 0.2750   1.2370 -0.7877 2.1826
H11 3.1387 -0.8979 0.4852   -3.0959 0.7087 -0.8979
H12 3.1406 0.8926 0.4899   -3.0994 0.7050 0.8926
H13 1.1319 0.9011 -1.0539   -0.6625 1.3975 0.9011
H14 1.1300 -0.8947 -1.0579   -0.6593 1.4005 -0.8947
H15 -2.7704 -1.2875 -0.5386   2.7734 -0.5230 -1.2875
H16 -2.7699 1.2880 -0.5371   2.7724 -0.5242 1.2880
H17 -1.1409 -1.3170 -1.2670   1.5283 0.7559 -1.3170
H18 -1.1404 1.3181 -1.2658   1.5274 0.7550 1.3181
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5460 4.7438 4.7438 2.7467 4.2484 1.1053 5.0231 4.8520 4.8519 1.1037 1.1037 2.1821 2.1821 5.8075 5.8074 4.3847 4.3847
C2 1.5460 3.3206 3.3191 1.8337 2.8643 2.1831 3.7857 3.6370 3.6346 2.1965 2.1965 1.1038 1.1038 4.3393 4.3380 2.9504 2.9486
C3 4.7438 3.3206 2.5572 2.8256 1.5450 5.3728 2.1670 1.1033 3.5186 4.9062 5.3539 3.6410 2.9409 1.1067 2.7946 1.1041 2.8209
C4 4.7438 3.3191 2.5572 2.8256 1.5451 5.3721 2.1669 3.5187 1.1033 5.3533 4.9086 2.9408 3.6366 2.7949 1.1066 2.8208 1.1042
S5 2.7467 1.8337 2.8256 2.8256 1.8415 3.7380 2.3366 2.9744 2.9742 2.9420 2.9416 2.4427 2.4427 3.7957 3.7955 3.1155 3.1155
C6 4.2484 2.8643 1.5450 1.5451 1.8415 5.0440 1.1066 2.1955 2.1956 4.5599 4.5608 3.0407 3.0390 2.1839 2.1837 2.1984 2.1986
H7 1.1053 2.1831 5.3728 5.3721 3.7380 5.0440 5.9220 5.5395 5.5383 1.7920 1.7919 2.5155 2.5158 6.4012 6.4005 4.8119 4.8111
H8 5.0231 3.7857 2.1670 2.1669 2.3366 1.1066 5.9220 2.5129 2.5128 5.2125 5.2127 4.0269 4.0262 2.5028 2.5024 3.0956 3.0957
H9 4.8520 3.6370 1.1033 3.5187 2.9744 2.1955 5.5395 2.5129 4.3657 4.7617 5.5228 4.2301 3.1690 1.7963 3.8039 1.7920 3.8361
H10 4.8519 3.6346 3.5186 1.1033 2.9742 2.1956 5.5383 2.5128 4.3657 5.5230 4.7641 3.1663 4.2254 3.8042 1.7964 3.8360 1.7921
H11 1.1037 2.1965 4.9062 5.3533 2.9420 4.5599 1.7920 5.2125 4.7617 5.5230 1.7905 3.1036 2.5330 6.0098 6.3824 4.6434 5.1271
H12 1.1037 2.1965 5.3539 4.9086 2.9416 4.5608 1.7919 5.2127 5.5228 4.7641 1.7905 2.5334 3.1036 6.3835 6.0120 5.1284 4.6465
H13 2.1821 1.1038 3.6410 2.9408 2.4427 3.0407 2.5155 4.0269 4.2301 3.1663 3.1036 2.5334 1.7958 4.5037 3.9549 3.1829 2.3200
H14 2.1821 1.1038 2.9409 3.6366 2.4427 3.0390 2.5158 4.0262 3.1690 4.2254 2.5330 3.1036 1.7958 3.9543 4.4994 2.3193 3.1771
H15 5.8075 4.3393 1.1067 2.7949 3.7957 2.1839 6.4012 2.5028 1.7963 3.8042 6.0098 6.3835 4.5037 3.9543 2.5755 1.7851 3.1582
H16 5.8074 4.3380 2.7946 1.1066 3.7955 2.1837 6.4005 2.5024 3.8039 1.7964 6.3824 6.0120 3.9549 4.4994 2.5755 3.1579 1.7853
H17 4.3847 2.9504 1.1041 2.8208 3.1155 2.1984 4.8119 3.0956 1.7920 3.8360 4.6434 5.1284 3.1829 2.3193 1.7851 3.1579 2.6351
H18 4.3847 2.9486 2.8209 1.1042 3.1155 2.1986 4.8111 3.0957 3.8361 1.7921 5.1271 4.6465 2.3200 3.1771 3.1582 1.7853 2.6351
Maximum atom distance is 6.4012Å 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 108.422 C2 S5 C6 102.404
C3 C6 C4 111.693 C3 C6 S5 112.808
C4 C6 S5 112.803
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.752 C1 C2 H14 109.748
C2 C1 H7 109.738 C2 C1 H11 110.880
C2 C1 H12 110.884 C3 C6 H8 108.490
C4 C6 H8 108.479 S5 C2 H13 110.025
S5 C2 H14 110.019 S5 C6 H8 101.955
C6 C3 H9 110.899 C6 C3 H15 109.784
C6 C3 H17 111.076 C6 C4 H10 110.897
C6 C4 H16 109.767 C6 C4 H18 111.077
H7 C1 H11 108.429 H7 C1 H12 108.423
H9 C3 H15 108.745 H9 C3 H17 108.553
H10 C4 H16 108.758 H10 C4 H18 108.548
H11 C1 H12 108.412 H13 C2 H14 108.867
H15 C3 H17 107.695 H16 C4 H18 107.704

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