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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
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 |
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Maximum atom distance is 5.3897Å
between atoms H3 and H10.
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 |
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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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.