return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H8O2S ((Methylsulfonyl)ethane) 1A C1

1910171554
InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3 INChIKey=YBJCDTIWNDBNTM-UHFFFAOYSA-N

B3LYP/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2819 0.1760 0.0579   -2.2683 0.3099 -0.0110
H2 2.2800 -0.0266 1.1270   -2.2554 0.5127 1.0580
H3 3.2228 -0.1846 -0.3582   -3.2346 -0.1259 -0.2661
H4 2.2519 1.2557 -0.0892   -2.1861 1.2574 -0.5436
C5 1.1179 -0.5261 -0.6280   -1.1556 -0.6573 -0.3917
H6 1.1766 -1.6102 -0.5192   -1.2675 -1.6214 0.1068
H7 1.0497 -0.3032 -1.6928   -1.0974 -0.8436 -1.4641
C8 -0.7798 1.5733 -0.3012   0.8530 1.3087 -0.8568
H9 -0.7649 1.7183 -1.3784   0.8240 1.0500 -1.9121
H10 -1.7683 1.7988 0.0933   1.8593 1.6083 -0.5722
H11 -0.0322 2.1842 0.1970   0.1476 2.0995 -0.6172
S12 -0.5011 -0.1551 0.0716   0.4939 -0.1453 0.1236
O13 -0.4163 -0.2880 1.5078   0.4310 0.2614 1.5085
O14 -1.4734 -0.9234 -0.6699   1.4106 -1.1838 -0.2847
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 S12 O13 O14
C1 1.0882 1.0902 1.0900 1.5226 2.1784 2.1939 3.3846 3.7046 4.3633 3.0671 2.8027 3.0980 3.9800
H2 1.0882 1.7663 1.7676 2.1634 2.5368 3.0890 3.7366 4.3119 4.5595 3.3315 2.9774 2.7355 4.2569
H3 1.0902 1.7663 1.7577 2.1495 2.4990 2.5530 4.3721 4.5347 5.3897 4.0638 3.7488 4.0909 4.7642
H4 1.0900 1.7676 1.7577 2.1796 3.0910 2.5390 3.0557 3.3131 4.0607 2.4822 3.0976 3.4716 4.3546
C5 1.5226 2.1634 2.1495 2.1796 1.0911 1.0901 2.8488 3.0241 3.7756 3.0576 1.8023 2.6404 2.6219
H6 2.1784 2.5368 2.4990 3.0910 1.0911 1.7612 3.7430 3.9479 4.5463 4.0462 2.2981 2.8973 2.7417
H7 2.1939 3.0890 2.5530 2.5390 1.0901 1.7612 2.9673 2.7346 3.9433 3.3059 2.3538 3.5204 2.7923
C8 3.3846 3.7366 4.3721 3.0557 2.8488 3.7430 2.9673 1.0870 1.0878 1.0864 1.7900 2.6209 2.6174
H9 3.7046 4.3119 4.5347 3.3131 3.0241 3.9479 2.7346 1.0870 1.7830 1.7988 2.3836 3.5322 2.8253
H10 4.3633 4.5595 5.3897 4.0607 3.7756 4.5463 3.9433 1.0878 1.7830 1.7813 2.3289 2.8606 2.8425
H11 3.0671 3.3315 4.0638 2.4822 3.0576 4.0462 3.3059 1.0864 1.7988 1.7813 2.3891 2.8244 3.5335
S12 2.8027 2.9774 3.7488 3.0976 1.8023 2.2981 2.3538 1.7900 2.3836 2.3289 2.3891 1.4447 1.4441
O13 3.0980 2.7355 4.0909 3.4716 2.6404 2.8973 3.5204 2.6209 3.5322 2.8606 2.8244 1.4447 2.5027
O14 3.9800 4.2569 4.7642 4.3546 2.6219 2.7417 2.7923 2.6174 2.8253 2.8425 3.5335 1.4441 2.5027
Maximum atom distance is 5.3897Å between atoms H3 and H10.
picture of (Methylsulfonyl)ethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 S12 114.642 C5 S12 C8 104.938
C5 S12 O13 108.312 C5 S12 O14 107.213
C8 S12 O13 107.761 C8 S12 O14 107.571
O13 S12 O14 120.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.845 C1 C5 H7 113.177
H2 C1 H3 108.354 H2 C1 H4 108.481
H2 C1 C5 110.815 H3 C1 H4 107.453
H3 C1 C5 109.594 H4 C1 C5 112.017
H6 C5 H7 107.694 H6 C5 S12 102.368
H7 C5 S12 106.316 H9 C8 H10 110.136
H9 C8 H11 111.714 H9 C8 S12 109.454
H10 C8 H11 110.025 H10 C8 S12 105.429
H11 C8 S12 109.892

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