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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/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7321 0.7691 0.0000   -2.5254 1.0423 0.7691
C2 1.4622 -0.1072 0.0000   -1.3516 0.5578 -0.1072
C3 -1.4662 -1.0603 1.2702   0.8707 -1.7335 -1.0603
C4 -1.4662 -1.0603 -1.2702   1.8399 0.6148 -1.0603
S5 0.0000 0.9778 0.0000   0.0000 0.0000 0.9778
C6 -1.4062 -0.1925 0.0000   1.2998 -0.5365 -0.1925
H7 3.6144 0.1394 0.0000   -3.3410 1.3790 0.1394
H8 -2.2640 0.4707 0.0000   2.0928 -0.8638 0.4707
H9 -1.4461 -0.4437 2.1598   0.5127 -2.5481 -0.4437
H10 -1.4461 -0.4437 -2.1598   2.1607 1.4447 -0.4437
H11 2.7604 1.4008 0.8793   -2.8871 0.2403 1.4008
H12 2.7604 1.4008 -0.8793   -2.2161 1.8660 1.4008
H13 1.4556 -0.7369 -0.8785   -1.0103 1.3674 -0.7369
H14 1.4556 -0.7369 0.8785   -1.6807 -0.2568 -0.7369
H15 -2.3811 -1.6443 1.2728   1.7154 -2.0850 -1.6443
H16 -2.3811 -1.6443 -1.2728   2.6866 0.2681 -1.6443
H17 -0.6310 -1.7496 1.3078   0.0843 -1.4497 -1.7496
H18 -0.6310 -1.7496 -1.3078   1.0822 0.9682 -1.7496
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5429 4.7524 4.7524 2.7400 4.2485 1.0839 5.0050 4.8572 4.8572 1.0831 1.0831 2.1609 2.1609 5.7956 5.7956 4.4005 4.4005
C2 1.5429 3.3312 3.3312 1.8208 2.8697 2.1663 3.7708 3.6381 3.6381 2.1755 2.1755 1.0809 1.0809 4.3305 4.3305 2.9646 2.9646
C3 4.7524 3.3312 2.5405 2.8138 1.5396 5.3726 2.1434 1.0825 3.4851 4.9065 5.3425 3.6412 2.9656 1.0854 2.7650 1.0835 2.7963
C4 4.7524 3.3312 2.5405 2.8138 1.5396 5.3726 2.1434 3.4851 1.0825 5.3425 4.9065 2.9656 3.6412 2.7650 1.0854 2.7963 1.0835
S5 2.7400 1.8208 2.8138 2.8138 1.8295 3.7104 2.3201 2.9625 2.9625 2.9278 2.9278 2.4147 2.4147 3.7637 3.7637 3.0899 3.0899
C6 4.2485 2.8697 1.5396 1.5396 1.8295 5.0316 1.0843 2.1747 2.1747 4.5467 4.5467 3.0427 3.0427 2.1630 2.1630 2.1762 2.1762
H7 1.0839 2.1663 5.3726 5.3726 3.7104 5.0316 5.8878 5.5329 5.5329 1.7589 1.7589 2.4900 2.4900 6.3834 6.3834 4.8272 4.8272
H8 5.0050 3.7708 2.1434 2.1434 2.3201 1.0843 5.8878 2.4839 2.4839 5.1849 5.1849 4.0082 4.0082 2.4713 2.4713 3.0507 3.0507
H9 4.8572 3.6381 1.0825 3.4851 2.9625 2.1747 5.5329 2.4839 4.3196 4.7682 5.5075 4.2115 3.1855 1.7614 3.7548 1.7594 3.7940
H10 4.8572 3.6381 3.4851 1.0825 2.9625 2.1747 5.5329 2.4839 4.3196 5.5075 4.7682 3.1855 4.2115 3.7548 1.7614 3.7940 1.7594
H11 1.0831 2.1755 4.9065 5.3425 2.9278 4.5467 1.7589 5.1849 4.7682 5.5075 1.7587 3.0598 2.5045 5.9885 6.3514 4.6487 5.1196
H12 1.0831 2.1755 5.3425 4.9065 2.9278 4.5467 1.7589 5.1849 5.5075 4.7682 1.7587 2.5045 3.0598 6.3514 5.9885 5.1196 4.6487
H13 2.1609 1.0809 3.6412 2.9656 2.4147 3.0427 2.4900 4.0082 4.2115 3.1855 3.0598 2.5045 1.7571 4.4913 3.9622 3.1874 2.3587
H14 2.1609 1.0809 2.9656 3.6412 2.4147 3.0427 2.4900 4.0082 3.1855 4.2115 2.5045 3.0598 1.7571 3.9622 4.4913 2.3587 3.1874
H15 5.7956 4.3305 1.0854 2.7650 3.7637 2.1630 6.3834 2.4713 1.7614 3.7548 5.9885 6.3514 4.4913 3.9622 2.5456 1.7536 3.1199
H16 5.7956 4.3305 2.7650 1.0854 3.7637 2.1630 6.3834 2.4713 3.7548 1.7614 6.3514 5.9885 3.9622 4.4913 2.5456 3.1199 1.7536
H17 4.4005 2.9646 1.0835 2.7963 3.0899 2.1762 4.8272 3.0507 1.7594 3.7940 4.6487 5.1196 3.1874 2.3587 1.7536 3.1199 2.6157
H18 4.4005 2.9646 2.7963 1.0835 3.0899 2.1762 4.8272 3.0507 3.7940 1.7594 5.1196 4.6487 2.3587 3.1874 3.1199 1.7536 2.6157
Maximum atom distance is 6.3834Å 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 108.813 C2 S5 C6 103.653
C3 C6 C4 111.190 C3 C6 S5 112.988
C4 C6 S5 112.988
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.626 C1 C2 H14 109.626
C2 C1 H7 109.879 C2 C1 H11 110.658
C2 C1 H12 110.658 C3 C6 H8 108.297
C4 C6 H8 108.297 S5 C2 H13 110.015
S5 C2 H14 110.015 S5 C6 H8 102.525
C6 C3 H9 110.865 C6 C3 H15 109.761
C6 C3 H17 110.927 C6 C4 H10 110.865
C6 C4 H16 109.761 C6 C4 H18 110.927
H7 C1 H11 108.514 H7 C1 H12 108.514
H9 C3 H15 108.675 H9 C3 H17 108.632
H10 C4 H16 108.675 H10 C4 H18 108.632
H11 C1 H12 108.556 H13 C2 H14 108.736
H15 C3 H17 107.900 H16 C4 H18 107.900

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