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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H8O2S ((Methylsulfonyl)ethane)
1A C1
1910171554
InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3 INChIKey=YBJCDTIWNDBNTM-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.2747 |
0.2015 |
0.0593 |
|
2.2818 |
0.1012 |
0.0434 |
| H2 |
2.2733 |
0.0119 |
1.1221 |
|
2.2764 |
-0.0263 |
1.1155 |
| H3 |
3.2082 |
-0.1582 |
-0.3534 |
|
3.1962 |
-0.3237 |
-0.3494 |
| H4 |
2.2392 |
1.2712 |
-0.0997 |
|
2.2939 |
1.1604 |
-0.1772 |
| C5 |
1.1167 |
-0.5148 |
-0.6192 |
|
1.0896 |
-0.5998 |
-0.5903 |
| H6 |
1.1908 |
-1.5883 |
-0.5040 |
|
1.1156 |
-1.6672 |
-0.4131 |
| H7 |
1.0443 |
-0.3003 |
-1.6763 |
|
1.0222 |
-0.4439 |
-1.6579 |
| C8 |
-0.8325 |
1.5392 |
-0.3154 |
|
-0.7635 |
1.5546 |
-0.4027 |
| H9 |
-0.8383 |
1.6625 |
-1.3871 |
|
-0.7685 |
1.6157 |
-1.4797 |
| H10 |
-1.8139 |
1.7397 |
0.0886 |
|
-1.7331 |
1.8224 |
-0.0093 |
| H11 |
-0.1009 |
2.1725 |
0.1585 |
|
-0.0020 |
2.1804 |
0.0324 |
| S12 |
-0.4859 |
-0.1516 |
0.0671 |
|
-0.4920 |
-0.1253 |
0.0767 |
| O13 |
-0.4085 |
-0.2672 |
1.4898 |
|
-0.4135 |
-0.1617 |
1.5036 |
| O14 |
-1.4392 |
-0.9505 |
-0.6361 |
|
-1.4835 |
-0.9195 |
-0.5773 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
S12 |
O13 |
O14 |
| C1 |
|
1.0796 |
1.0822 |
1.0820 |
1.5213 |
2.1670 |
2.1859 |
3.4037 |
3.7306 |
4.3685 |
3.0885 |
2.7831 |
3.0766 |
3.9502 |
| H2 |
1.0796 |
| 1.7551 |
1.7549 |
2.1557 |
2.5252 |
3.0723 |
3.7477 |
4.3247 |
4.5562 |
3.3517 |
2.9585 |
2.7212 |
4.2190 |
| H3 |
1.0822 |
1.7551 |
| 1.7454 |
2.1382 |
2.4775 |
2.5402 |
4.3830 |
4.5561 |
5.3869 |
4.0798 |
3.7180 |
4.0608 |
4.7229 |
| H4 |
1.0820 |
1.7549 |
1.7454 |
| 2.1724 |
3.0724 |
2.5265 |
3.0910 |
3.3588 |
4.0845 |
2.5210 |
3.0787 |
3.4501 |
4.3306 |
| C5 |
1.5213 |
2.1557 |
2.1382 |
2.1724 |
|
1.0823 |
1.0811 |
2.8479 |
3.0252 |
3.7646 |
3.0511 |
1.7808 |
2.6145 |
2.5929 |
| H6 |
2.1670 |
2.5252 |
2.4775 |
3.0724 |
1.0823 |
| 1.7478 |
3.7298 |
3.9325 |
4.5228 |
4.0314 |
2.2807 |
2.8773 |
2.7095 |
| H7 |
2.1859 |
3.0723 |
2.5402 |
2.5265 |
1.0811 |
1.7478 |
| 2.9594 |
2.7350 |
3.9301 |
3.2853 |
2.3244 |
3.4837 |
2.7699 |
| C8 |
3.4037 |
3.7477 |
4.3830 |
3.0910 |
2.8479 |
3.7298 |
2.9594 |
|
1.0788 |
1.0800 |
1.0775 |
1.7679 |
2.5888 |
2.5826 |
| H9 |
3.7306 |
4.3247 |
4.5561 |
3.3588 |
3.0252 |
3.9325 |
2.7350 |
1.0788 |
| 1.7707 |
1.7869 |
2.3516 |
3.4907 |
2.7844 |
| H10 |
4.3685 |
4.5562 |
5.3869 |
4.0845 |
3.7646 |
4.5228 |
3.9301 |
1.0800 |
1.7707 |
| 1.7682 |
2.3111 |
2.8225 |
2.8112 |
| H11 |
3.0885 |
3.3517 |
4.0798 |
2.5210 |
3.0511 |
4.0314 |
3.2853 |
1.0775 |
1.7869 |
1.7682 |
| 2.3576 |
2.7963 |
3.4894 |
| S12 |
2.7831 |
2.9585 |
3.7180 |
3.0787 |
1.7808 |
2.2807 |
2.3244 |
1.7679 |
2.3516 |
2.3111 |
2.3576 |
| 1.4295 |
1.4288 |
| O13 |
3.0766 |
2.7212 |
4.0608 |
3.4501 |
2.6145 |
2.8773 |
3.4837 |
2.5888 |
3.4907 |
2.8225 |
2.7963 |
1.4295 |
| 2.4595 |
| O14 |
3.9502 |
4.2190 |
4.7229 |
4.3306 |
2.5929 |
2.7095 |
2.7699 |
2.5826 |
2.7844 |
2.8112 |
3.4894 |
1.4288 |
2.4595 |
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Maximum atom distance is 5.3869Å
between atoms H3 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
S12 |
114.655 |
|
C5 |
S12 |
C8 |
106.744 |
|
C5 |
S12 |
O13 |
108.561 |
|
C5 |
S12 |
O14 |
107.262 |
|
C8 |
S12 |
O13 |
107.655 |
|
C8 |
S12 |
O14 |
107.304 |
|
O13 |
S12 |
O14 |
118.737 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.559 |
|
C1 |
C5 |
H7 |
113.184 |
|
H2 |
C1 |
H3 |
108.555 |
|
H2 |
C1 |
H4 |
108.554 |
|
H2 |
C1 |
C5 |
110.814 |
|
H3 |
C1 |
H4 |
107.512 |
|
H3 |
C1 |
C5 |
109.270 |
|
H4 |
C1 |
C5 |
112.021 |
|
H6 |
C5 |
H7 |
107.784 |
|
H6 |
C5 |
S12 |
102.878 |
|
H7 |
C5 |
S12 |
106.027 |
|
H9 |
C8 |
H10 |
110.216 |
|
H9 |
C8 |
H11 |
111.931 |
|
H9 |
C8 |
S12 |
108.982 |
|
H10 |
C8 |
H11 |
110.077 |
|
H10 |
C8 |
S12 |
105.948 |
|
H11 |
C8 |
S12 |
109.502 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.