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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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6611 0.9971 0.0000   -2.3671 1.2158 0.9971
C2 1.4799 0.0285 0.0000   -1.3164 0.6761 0.0285
C3 -1.3824 -1.1795 1.2692   0.6498 -1.7606 -1.1795
C4 -1.3824 -1.1795 -1.2692   1.8096 0.4973 -1.1795
S5 -0.0803 0.9750 0.0000   0.0714 -0.0367 0.9750
C6 -1.3824 -0.3253 0.0000   1.2297 -0.6316 -0.3253
H7 3.6046 0.4425 0.0000   -3.2064 1.6469 0.4425
H8 -2.2947 0.2824 0.0000   2.0412 -1.0484 0.2824
H9 -1.4084 -0.5573 2.1674   0.2625 -2.5714 -0.5573
H10 -1.4084 -0.5573 -2.1674   2.2430 1.2845 -0.5573
H11 2.6444 1.6388 0.8858   -2.7569 0.4203 1.6388
H12 2.6444 1.6388 -0.8858   -1.9475 1.9961 1.6388
H13 1.5234 -0.6104 -0.8865   -0.9501 1.4846 -0.6104
H14 1.5234 -0.6104 0.8865   -1.7601 -0.0925 -0.6104
H15 -2.2579 -1.8386 1.2784   1.4244 -2.1688 -1.8386
H16 -2.2579 -1.8386 -1.2784   2.5925 0.1056 -1.8386
H17 -0.4953 -1.8188 1.3190   -0.1620 -1.3996 -1.8188
H18 -0.4953 -1.8188 -1.3190   1.0432 0.9469 -1.8188
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5276 4.7642 4.7642 2.7414 4.2543 1.0944 5.0071 4.8656 4.8656 1.0939 1.0939 2.1597 2.1597 5.8199 5.8199 4.4308 4.4308
C2 1.5276 3.3560 3.3560 1.8248 2.8841 2.1647 3.7831 3.6582 3.6582 2.1757 2.1757 1.0936 1.0936 4.3693 4.3693 3.0089 3.0089
C3 4.7642 3.3560 2.5383 2.8192 1.5298 5.3955 2.1401 1.0929 3.4925 4.9300 5.3667 3.6626 2.9856 1.0959 2.7733 1.0946 2.8096
C4 4.7642 3.3560 2.5383 2.8192 1.5298 5.3955 2.1401 3.4925 1.0929 5.3667 4.9300 2.9856 3.6626 2.7733 1.0959 2.8096 1.0946
S5 2.7414 1.8248 2.8192 2.8192 1.8402 3.7231 2.3202 2.9681 2.9681 2.9409 2.9409 2.4230 2.4230 3.7806 3.7806 3.1173 3.1173
C6 4.2543 2.8841 1.5298 1.5298 1.8402 5.0458 1.0962 2.1799 2.1799 4.5670 4.5670 3.0514 3.0514 2.1658 2.1658 2.1811 2.1811
H7 1.0944 2.1647 5.3955 5.3955 3.7231 5.0458 5.9014 5.5522 5.5522 1.7713 1.7713 2.4952 2.4952 6.4192 6.4192 4.8644 4.8644
H8 5.0071 3.7831 2.1401 2.1401 2.3202 1.0962 5.9014 2.4876 2.4876 5.1980 5.1980 4.0200 4.0200 2.4767 2.4767 3.0647 3.0647
H9 4.8656 3.6582 1.0929 3.4925 2.9681 2.1799 5.5522 2.4876 4.3347 4.7844 5.5290 4.2337 3.1998 1.7758 3.7731 1.7733 3.8183
H10 4.8656 3.6582 3.4925 1.0929 2.9681 2.1799 5.5522 2.4876 4.3347 5.5290 4.7844 3.1998 4.2337 3.7731 1.7758 3.8183 1.7733
H11 1.0939 2.1757 4.9300 5.3667 2.9409 4.5670 1.7713 5.1980 4.7844 5.5290 1.7715 3.0751 2.5130 6.0232 6.3881 4.6905 5.1646
H12 1.0939 2.1757 5.3667 4.9300 2.9409 4.5670 1.7713 5.1980 5.5290 4.7844 1.7715 2.5130 3.0751 6.3881 6.0232 5.1646 4.6905
H13 2.1597 1.0936 3.6626 2.9856 2.4230 3.0514 2.4952 4.0200 4.2337 3.1998 3.0751 2.5130 1.7729 4.5270 3.9950 3.2248 2.3922
H14 2.1597 1.0936 2.9856 3.6626 2.4230 3.0514 2.4952 4.0200 3.1998 4.2337 2.5130 3.0751 1.7729 3.9950 4.5270 2.3922 3.2248
H15 5.8199 4.3693 1.0959 2.7733 3.7806 2.1658 6.4192 2.4767 1.7758 3.7731 6.0232 6.3881 4.5270 3.9950 2.5568 1.7631 3.1390
H16 5.8199 4.3693 2.7733 1.0959 3.7806 2.1658 6.4192 2.4767 3.7731 1.7758 6.3881 6.0232 3.9950 4.5270 2.5568 3.1390 1.7631
H17 4.4308 3.0089 1.0946 2.8096 3.1173 2.1811 4.8644 3.0647 1.7733 3.8183 4.6905 5.1646 3.2248 2.3922 1.7631 3.1390 2.6379
H18 4.4308 3.0089 2.8096 1.0946 3.1173 2.1811 4.8644 3.0647 3.8183 1.7733 5.1646 4.6905 2.3922 3.2248 3.1390 1.7631 2.6379
Maximum atom distance is 6.4192Å 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 109.403 C2 S5 C6 103.795
C3 C6 C4 112.118 C3 C6 S5 113.236
C4 C6 S5 113.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.855 C1 C2 H14 109.855
C2 C1 H7 110.204 C2 C1 H11 111.109
C2 C1 H12 111.109 C3 C6 H8 108.032
C4 C6 H8 108.032 S5 C2 H13 109.698
S5 C2 H14 109.698 S5 C6 H8 101.371
C6 C3 H9 111.345 C6 C3 H15 110.047
C6 C3 H17 111.337 C6 C4 H10 111.345
C6 C4 H16 110.047 C6 C4 H18 111.337
H7 C1 H11 108.084 H7 C1 H12 108.084
H9 C3 H15 108.450 H9 C3 H17 108.320
H10 C4 H16 108.450 H10 C4 H18 108.320
H11 C1 H12 108.136 H13 C2 H14 108.315
H15 C3 H17 107.202 H16 C4 H18 107.202

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