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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/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2843 |
-0.2075 |
0.0954 |
|
2.2719 |
-0.3137 |
0.1009 |
| H2 |
-2.3383 |
0.6261 |
-0.5994 |
|
2.3630 |
0.4782 |
-0.6374 |
| H3 |
-3.1357 |
-0.8613 |
-0.0697 |
|
3.0896 |
-1.0162 |
-0.0311 |
| H4 |
-2.3414 |
0.1788 |
1.1082 |
|
2.3528 |
0.1226 |
1.0916 |
| C5 |
-0.9833 |
-0.9970 |
-0.1288 |
|
0.9329 |
-1.0494 |
-0.0778 |
| H6 |
-1.0018 |
-1.4926 |
-1.0968 |
|
0.9224 |
-1.5959 |
-1.0182 |
| H7 |
-0.8341 |
-1.7563 |
0.6364 |
|
0.7506 |
-1.7588 |
0.7271 |
| C8 |
0.6519 |
0.5266 |
1.5864 |
|
-0.6176 |
0.6413 |
1.5576 |
| H9 |
0.6885 |
-0.3685 |
2.1996 |
|
-0.6947 |
-0.2171 |
2.2177 |
| H10 |
1.5777 |
1.0804 |
1.7027 |
|
-1.5147 |
1.2452 |
1.6465 |
| H11 |
-0.1820 |
1.1541 |
1.8840 |
|
0.2474 |
1.2422 |
1.8195 |
| S12 |
0.4995 |
0.0719 |
-0.1633 |
|
-0.4962 |
0.0874 |
-0.1657 |
| O13 |
-0.0075 |
1.6069 |
-1.0457 |
|
0.0806 |
1.5468 |
-1.1298 |
| O14 |
1.9161 |
-1.0623 |
-0.5132 |
|
-1.9681 |
-0.9930 |
-0.4513 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
S12 |
O13 |
O14 |
| C1 |
|
1.0865 |
1.0860 |
1.0855 |
1.5383 |
2.1721 |
2.1896 |
3.3739 |
3.6457 |
4.3769 |
3.0778 |
2.8097 |
3.1270 |
4.3295 |
| H2 |
1.0865 |
| 1.7688 |
1.7652 |
2.1661 |
2.5539 |
3.0766 |
3.7053 |
4.2409 |
4.5652 |
3.3310 |
2.9241 |
2.5679 |
4.5780 |
| H3 |
1.0860 |
1.7688 |
| 1.7607 |
2.1575 |
2.4509 |
2.5684 |
4.3606 |
4.4740 |
5.3970 |
4.0747 |
3.7542 |
4.1025 |
5.0752 |
| H4 |
1.0855 |
1.7652 |
1.7607 |
| 2.1811 |
3.0742 |
2.4978 |
3.0512 |
3.2666 |
4.0651 |
2.4932 |
3.1143 |
3.4822 |
4.7218 |
| C5 |
1.5383 |
2.1661 |
2.1575 |
2.1811 |
|
1.0877 |
1.0882 |
2.8173 |
2.9345 |
3.7721 |
3.0530 |
1.8282 |
2.9280 |
2.9255 |
| H6 |
2.1721 |
2.5539 |
2.4509 |
3.0742 |
1.0877 |
| 1.7612 |
3.7432 |
3.8713 |
4.5947 |
4.0697 |
2.3607 |
3.2555 |
3.0066 |
| H7 |
2.1896 |
3.0766 |
2.5684 |
2.4978 |
1.0882 |
1.7612 |
| 2.8849 |
2.5861 |
3.8731 |
3.2330 |
2.4000 |
3.8502 |
3.0605 |
| C8 |
3.3739 |
3.7053 |
4.3606 |
3.0512 |
2.8173 |
3.7432 |
2.8849 |
|
1.0857 |
1.0850 |
1.0853 |
1.8142 |
2.9206 |
2.9207 |
| H9 |
3.6457 |
4.2409 |
4.4740 |
3.2666 |
2.9345 |
3.8713 |
2.5861 |
1.0857 |
| 1.7711 |
1.7820 |
2.4110 |
3.8625 |
3.0574 |
| H10 |
4.3769 |
4.5652 |
5.3970 |
4.0651 |
3.7721 |
4.5947 |
3.8731 |
1.0850 |
1.7711 |
| 1.7705 |
2.3794 |
3.2162 |
3.1009 |
| H11 |
3.0778 |
3.3310 |
4.0747 |
2.4932 |
3.0530 |
4.0697 |
3.2330 |
1.0853 |
1.7820 |
1.7705 |
| 2.4139 |
2.9697 |
3.8808 |
| S12 |
2.8097 |
2.9241 |
3.7542 |
3.1143 |
1.8282 |
2.3607 |
2.4000 |
1.8142 |
2.4110 |
2.3794 |
2.4139 |
| 1.8418 |
1.8481 |
| O13 |
3.1270 |
2.5679 |
4.1025 |
3.4822 |
2.9280 |
3.2555 |
3.8502 |
2.9206 |
3.8625 |
3.2162 |
2.9697 |
1.8418 |
| 3.3329 |
| O14 |
4.3295 |
4.5780 |
5.0752 |
4.7218 |
2.9255 |
3.0066 |
3.0605 |
2.9207 |
3.0574 |
3.1009 |
3.8808 |
1.8481 |
3.3329 |
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Maximum atom distance is 5.3970Å
between atoms H3 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
S12 |
112.872 |
|
C5 |
S12 |
C8 |
101.334 |
|
C5 |
S12 |
O13 |
105.848 |
|
C5 |
S12 |
O14 |
105.456 |
|
C8 |
S12 |
O13 |
106.039 |
|
C8 |
S12 |
O14 |
105.783 |
|
O13 |
S12 |
O14 |
129.178 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.437 |
|
C1 |
C5 |
H7 |
111.813 |
|
H2 |
C1 |
H3 |
109.010 |
|
H2 |
C1 |
H4 |
108.722 |
|
H2 |
C1 |
C5 |
110.034 |
|
H3 |
C1 |
H4 |
108.353 |
|
H3 |
C1 |
C5 |
109.383 |
|
H4 |
C1 |
C5 |
111.291 |
|
H6 |
C5 |
H7 |
108.073 |
|
H6 |
C5 |
S12 |
105.270 |
|
H7 |
C5 |
S12 |
108.060 |
|
H9 |
C8 |
H10 |
109.360 |
|
H9 |
C8 |
H11 |
110.343 |
|
H9 |
C8 |
S12 |
109.934 |
|
H10 |
C8 |
H11 |
109.335 |
|
H10 |
C8 |
S12 |
107.645 |
|
H11 |
C8 |
S12 |
110.174 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.