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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

mPW1PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7159 0.7518 0.0000   -2.5130 1.0300 0.7518
C2 1.4619 -0.1061 0.0000   -1.3527 0.5544 -0.1061
C3 -1.4609 -1.0483 1.2648   0.8721 -1.7244 -1.0483
C4 -1.4609 -1.0483 -1.2648   1.8315 0.6163 -1.0483
S5 0.0000 0.9791 0.0000   0.0000 0.0000 0.9791
C6 -1.4013 -0.2041 0.0000   1.2966 -0.5314 -0.2041
H7 3.6069 0.1198 0.0000   -3.3374 1.3679 0.1198
H8 -2.2544 0.4818 0.0000   2.0860 -0.8550 0.4818
H9 -1.4441 -0.4248 2.1593   0.5174 -2.5456 -0.4248
H10 -1.4441 -0.4248 -2.1593   2.1551 1.4503 -0.4248
H11 2.7589 1.3926 0.8827   -2.8875 0.2295 1.3926
H12 2.7589 1.3926 -0.8827   -2.2180 1.8630 1.3926
H13 1.4445 -0.7455 -0.8847   -1.0011 1.3664 -0.7455
H14 1.4445 -0.7455 0.8847   -1.6721 -0.2708 -0.7455
H15 -2.3777 -1.6453 1.2807   1.7144 -2.0867 -1.6453
H16 -2.3777 -1.6453 -1.2807   2.6857 0.2833 -1.6453
H17 -0.6217 -1.7455 1.3215   0.0741 -1.4586 -1.7455
H18 -0.6217 -1.7455 -1.3215   1.0765 0.9870 -1.7455
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5195 4.7208 4.7208 2.7254 4.2267 1.0924 4.9776 4.8325 4.8325 1.0916 1.0916 2.1543 2.1543 5.7733 5.7733 4.3730 4.3730
C2 1.5195 3.3212 3.3212 1.8207 2.8648 2.1569 3.7625 3.6344 3.6344 2.1697 2.1697 1.0917 1.0917 4.3303 4.3303 2.9623 2.9623
C3 4.7208 3.3212 2.5296 2.8008 1.5218 5.3523 2.1379 1.0905 3.4804 4.8898 5.3269 3.6268 2.9458 1.0941 2.7706 1.0925 2.8070
C4 4.7208 3.3212 2.5296 2.8008 1.5218 5.3523 2.1379 3.4804 1.0905 5.3269 4.8898 2.9458 3.6268 2.7706 1.0941 2.8070 1.0925
S5 2.7254 1.8207 2.8008 2.8008 1.8340 3.7078 2.3086 2.9528 2.9528 2.9260 2.9260 2.4174 2.4174 3.7658 3.7658 3.0913 3.0913
C6 4.2267 2.8648 1.5218 1.5218 1.8340 5.0186 1.0947 2.1709 2.1709 4.5426 4.5426 3.0290 3.0290 2.1611 2.1611 2.1749 2.1749
H7 1.0924 2.1569 5.3523 5.3523 3.7078 5.0186 5.8724 5.5201 5.5201 1.7659 1.7659 2.4914 2.4914 6.3695 6.3695 4.8069 4.8069
H8 4.9776 3.7625 2.1379 2.1379 2.3086 1.0947 5.8724 2.4781 2.4781 5.1712 5.1712 3.9964 3.9964 2.4860 2.4860 3.0615 3.0615
H9 4.8325 3.6344 1.0905 3.4804 2.9528 2.1709 5.5201 2.4781 4.3185 4.7537 5.4974 4.2087 3.1736 1.7701 3.7676 1.7670 3.8127
H10 4.8325 3.6344 3.4804 1.0905 2.9528 2.1709 5.5201 2.4781 4.3185 5.4974 4.7537 3.1736 4.2087 3.7676 1.7701 3.8127 1.7670
H11 1.0916 2.1697 4.8898 5.3269 2.9260 4.5426 1.7659 5.1712 4.7537 5.4974 1.7654 3.0696 2.5097 5.9809 6.3477 4.6334 5.1122
H12 1.0916 2.1697 5.3269 4.8898 2.9260 4.5426 1.7659 5.1712 5.4974 4.7537 1.7654 2.5097 3.0696 6.3477 5.9809 5.1122 4.6334
H13 2.1543 1.0917 3.6268 2.9458 2.4174 3.0290 2.4914 3.9964 4.2087 3.1736 3.0696 2.5097 1.7694 4.4842 3.9466 3.1839 2.3367
H14 2.1543 1.0917 2.9458 3.6268 2.4174 3.0290 2.4914 3.9964 3.1736 4.2087 2.5097 3.0696 1.7694 3.9466 4.4842 2.3367 3.1839
H15 5.7733 4.3303 1.0941 2.7706 3.7658 2.1611 6.3695 2.4860 1.7701 3.7676 5.9809 6.3477 4.4842 3.9466 2.5614 1.7593 3.1409
H16 5.7733 4.3303 2.7706 1.0941 3.7658 2.1611 6.3695 2.4860 3.7676 1.7701 6.3477 5.9809 3.9466 4.4842 2.5614 3.1409 1.7593
H17 4.3730 2.9623 1.0925 2.8070 3.0913 2.1749 4.8069 3.0615 1.7670 3.8127 4.6334 5.1122 3.1839 2.3367 1.7593 3.1409 2.6431
H18 4.3730 2.9623 2.8070 1.0925 3.0913 2.1749 4.8069 3.0615 3.8127 1.7670 5.1122 4.6334 2.3367 3.1839 3.1409 1.7593 2.6431
Maximum atom distance is 6.3695Å 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 109.032 C2 S5 C6 103.234
C3 C6 C4 112.428 C3 C6 S5 112.818
C4 C6 S5 112.818
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.109 C1 C2 H14 110.109
C2 C1 H7 110.267 C2 C1 H11 111.341
C2 C1 H12 111.341 C3 C6 H8 108.485
C4 C6 H8 108.485 S5 C2 H13 109.655
S5 C2 H14 109.655 S5 C6 H8 101.022
C6 C3 H9 111.342 C6 C3 H15 110.340
C6 C3 H17 111.535 C6 C4 H10 111.342
C6 C4 H16 110.340 C6 C4 H18 111.535
H7 C1 H11 107.911 H7 C1 H12 107.911
H9 C3 H15 108.240 H9 C3 H17 108.088
H10 C4 H16 108.240 H10 C4 H18 108.088
H11 C1 H12 107.928 H13 C2 H14 108.271
H15 C3 H17 107.136 H16 C4 H18 107.136

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