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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

HF/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7122 0.8249 0.0000   0.2037 2.7045 0.8249
C2 1.4731 -0.0731 0.0000   0.1106 1.4690 -0.0731
C3 -1.4376 -1.0874 1.2543   1.1428 -1.5277 -1.0874
C4 -1.4376 -1.0874 -1.2543   -1.3587 -1.3393 -1.0874
S5 -0.0148 0.9646 0.0000   -0.0011 -0.0148 0.9646
C6 -1.4376 -0.2028 0.0000   -0.1080 -1.4335 -0.2028
H7 3.6105 0.2122 0.0000   0.2711 3.6003 0.2122
H8 -2.3418 0.3986 0.0000   -0.1759 -2.3351 0.3986
H9 -1.4682 -0.4674 2.1457   2.0294 -1.6252 -0.4674
H10 -1.4682 -0.4674 -2.1457   -2.2499 -1.3029 -0.4674
H11 2.7163 1.4531 0.8739   1.0754 2.6430 1.4531
H12 2.7163 1.4531 -0.8739   -0.6675 2.7743 1.4531
H13 1.4874 -0.6895 -0.8992   -0.7850 1.5508 -0.6895
H14 1.4874 -0.6895 0.8992   1.0084 1.4157 -0.6895
H15 -2.3150 -1.7303 1.2389   1.0616 -2.4015 -1.7303
H16 -2.3150 -1.7303 -1.2389   -1.4093 -2.2154 -1.7303
H17 -0.5538 -1.7110 1.2861   1.2409 -0.6488 -1.7110
H18 -0.5538 -1.7110 -1.2861   -1.3240 -0.4557 -1.7110
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5303 4.7382 4.7382 2.7306 4.2751 1.0874 5.0719 4.8733 4.8733 1.0763 1.0763 2.1452 2.1452 5.7738 5.7738 4.3303 4.3303
C2 1.5303 3.3278 3.3278 1.8141 2.9136 2.1563 3.8439 3.6621 3.6621 2.1537 2.1537 1.0903 1.0903 4.3164 4.3164 2.9061 2.9061
C3 4.7382 3.3278 2.5086 2.7944 1.5349 5.3615 2.1445 1.0863 3.4562 4.8841 5.3140 3.6540 2.9732 1.0878 2.7202 1.0821 2.7610
C4 4.7382 3.3278 2.5086 2.7944 1.5349 5.3615 2.1445 3.4562 1.0863 5.3140 4.8841 2.9732 3.6540 2.7202 1.0878 2.7610 1.0821
S5 2.7306 1.8141 2.7944 2.7944 1.8404 3.7026 2.3948 2.9609 2.9609 2.9089 2.9089 2.4086 2.4086 3.7535 3.7535 3.0172 3.0172
C6 4.2751 2.9136 1.5349 1.5349 1.8404 5.0651 1.0859 2.1621 2.1621 4.5564 4.5564 3.0986 3.0986 2.1536 2.1536 2.1702 2.1702
H7 1.0874 2.1563 5.3615 5.3615 3.7026 5.0651 5.9552 5.5551 5.5551 1.7616 1.7616 2.4757 2.4757 6.3577 6.3577 4.7638 4.7638
H8 5.0719 3.8439 2.1445 2.1445 2.3948 1.0859 5.9552 2.4732 2.4732 5.2402 5.2402 4.0811 4.0811 2.4633 2.4633 3.0498 3.0498
H9 4.8733 3.6621 1.0863 3.4562 2.9609 2.1621 5.5551 2.4732 4.2913 4.7766 5.5060 4.2493 3.2154 1.7704 3.7105 1.7668 3.7629
H10 4.8733 3.6621 3.4562 1.0863 2.9609 2.1621 5.5551 2.4732 4.2913 5.5060 4.7766 3.2154 4.2493 3.7105 1.7704 3.7629 1.7668
H11 1.0763 2.1537 4.8841 5.3140 2.9089 4.5564 1.7616 5.2402 4.7766 5.5060 1.7479 3.0405 2.4701 5.9650 6.3176 4.5689 5.0370
H12 1.0763 2.1537 5.3140 4.8841 2.9089 4.5564 1.7616 5.2402 5.5060 4.7766 1.7479 2.4701 3.0405 6.3176 5.9650 5.0370 4.5689
H13 2.1452 1.0903 3.6540 2.9732 2.4086 3.0986 2.4757 4.0811 4.2493 3.2154 3.0405 2.4701 1.7985 4.4848 3.9569 3.1600 2.3151
H14 2.1452 1.0903 2.9732 3.6540 2.4086 3.0986 2.4757 4.0811 3.2154 4.2493 2.4701 3.0405 1.7985 3.9569 4.4848 2.3151 3.1600
H15 5.7738 4.3164 1.0878 2.7202 3.7535 2.1536 6.3577 2.4633 1.7704 3.7105 5.9650 6.3176 4.4848 3.9569 2.4779 1.7619 3.0786
H16 5.7738 4.3164 2.7202 1.0878 3.7535 2.1536 6.3577 2.4633 3.7105 1.7704 6.3176 5.9650 3.9569 4.4848 2.4779 3.0786 1.7619
H17 4.3303 2.9061 1.0821 2.7610 3.0172 2.1702 4.7638 3.0498 1.7668 3.7629 4.5689 5.0370 3.1600 2.3151 1.7619 3.0786 2.5722
H18 4.3303 2.9061 2.7610 1.0821 3.0172 2.1702 4.7638 3.0498 3.7629 1.7668 5.0370 4.5689 2.3151 3.1600 3.0786 1.7619 2.5722
Maximum atom distance is 6.3577Å 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 109.175 C2 S5 C6 105.736
C3 C6 C4 109.612 C3 C6 S5 111.445
C4 C6 S5 111.445
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 108.732 C1 C2 H14 108.732
C2 C1 H7 109.770 C2 C1 H11 110.221
C2 C1 H12 110.221 C3 C6 H8 108.614
C4 C6 H8 108.614 S5 C2 H13 109.521
S5 C2 H14 109.521 S5 C6 H8 106.999
C6 C3 H9 109.974 C6 C3 H15 109.212
C6 C3 H17 110.863 C6 C4 H10 109.974
C6 C4 H16 109.212 C6 C4 H18 110.863
H7 C1 H11 109.008 H7 C1 H12 109.008
H9 C3 H15 109.039 H9 C3 H17 109.138
H10 C4 H16 109.039 H10 C4 H18 109.138
H11 C1 H12 108.582 H13 C2 H14 111.127
H15 C3 H17 108.580 H16 C4 H18 108.580

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