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	hartrees
Energy at 0K	-664.058146
Energy at 298.15K	-664.067202
Nuclear repulsion energy	328.658661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3121	0.41
2	A	3134	3117	1.45
3	A	3104	3086	5.06
4	A	3047	3030	1.42
5	A	3042	3025	14.07
6	A	3031	3014	4.22
7	A	3020	3004	0.89
8	A	2978	2962	16.87
9	A	1534	1526	9.13
10	A	1520	1511	18.61
11	A	1479	1471	13.86
12	A	1475	1467	2.20
13	A	1464	1456	8.68
14	A	1427	1419	18.81
15	A	1295	1288	2.67
16	A	1246	1239	1.35
17	A	1229	1222	6.45
18	A	1072	1066	62.94
19	A	1038	1032	20.99
20	A	1016	1011	4.16
21	A	959	953	1.46
22	A	933	928	36.05
23	A	892	887	0.37
24	A	858	853	32.99
25	A	781	777	9.48
26	A	542	539	59.35
27	A	477	474	17.65
28	A	403	401	6.83
29	A	342	340	5.05
30	A	281	280	17.47
31	A	234	232	1.71
32	A	217	216	1.81
33	A	193	192	1.25
34	A	168	167	1.53
35	A	135	134	0.06
36	A	68	67	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.321	0.107	0.073
H2	2.105	-0.364	1.046
H3	3.298	-0.243	-0.297
H4	2.373	1.198	0.216
C5	1.211	-0.277	-0.910
H6	1.237	-1.331	-1.216
H7	1.095	0.381	-1.782
C8	-0.930	1.721	-0.131
H9	-1.130	1.890	-1.196
H10	-1.819	1.897	0.485
H11	-0.062	2.281	0.237
S12	-0.511	-0.177	0.065
O13	-0.199	-0.471	1.625
O14	-1.617	-1.052	-0.715

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1027	1.1024	1.1019	1.5316	2.2149	2.2402	3.6349	4.0858	4.5285	3.2298	2.8456	3.0153	4.1794
H2	1.1027		1.8005	1.7896	2.1533	2.6097	3.0946	3.8662	4.5359	4.5634	3.5144	2.8005	2.3785	4.1752
H3	1.1024	1.8005		1.7879	2.1763	2.5062	2.7298	4.6651	4.9966	5.6013	4.2366	3.8269	3.9972	4.9990
H4	1.1019	1.7896	1.7879		2.1895	3.1211	2.5086	3.3619	3.8391	4.2579	2.6650	3.1985	3.3747	4.6741
C5	1.5316	2.1533	2.1763	2.1895		1.0986	1.0981	3.0297	3.2021	3.9810	3.0785	1.9810	2.9074	2.9384
H6	2.2149	2.6097	2.5062	3.1211	1.0986		1.8088	3.8973	3.9974	4.7595	4.1047	2.4551	3.2977	2.9109
H7	2.2402	3.0946	2.7298	2.5086	1.0981	1.8088		2.9362	2.7514	3.9911	3.0042	2.5102	3.7428	3.2472
C8	3.6349	3.8662	4.6651	3.3619	3.0297	3.8973	2.9362		1.0963	1.0959	1.0964	1.9538	2.9023	2.9154
H9	4.0858	4.5359	4.9966	3.8391	3.2021	3.9974	2.7514	1.0963		1.8171	1.8286	2.4994	3.7945	3.0204
H10	4.5285	4.5634	5.6013	4.2579	3.9810	4.7595	3.9911	1.0959	1.8171		1.8152	2.4878	3.0868	3.1898
H11	3.2298	3.5144	4.2366	2.6650	3.0785	4.1047	3.0042	1.0964	1.8286	1.8152		2.5048	3.0856	3.7987
S12	2.8456	2.8005	3.8269	3.1985	1.9810	2.4551	2.5102	1.9538	2.4994	2.4878	2.5048		1.6178	1.6114
O13	3.0153	2.3785	3.9972	3.3747	2.9074	3.2977	3.7428	2.9023	3.7945	3.0868	3.0856	1.6178		2.7970
O14	4.1794	4.1752	4.9990	4.6741	2.9384	2.9109	3.2472	2.9154	3.0204	3.1898	3.7987	1.6114	2.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.710	C1	C5	H7	115.862
C1	C5	S12	107.529	H2	C1	H3	109.479
H2	C1	H4	108.535	H2	C1	C5	108.563
H3	C1	H4	108.409	H3	C1	C5	110.373
H4	C1	C5	111.447	C5	S12	C8	100.703
C5	S12	O13	107.350	C5	S12	O14	109.332
H6	C5	H7	110.861	H6	C5	S12	101.885
H7	C5	S12	105.614	C8	S12	O13	108.339
C8	S12	O14	109.345	H9	C8	H10	111.966
H9	C8	H11	113.018	H9	C8	S12	106.657
H10	C8	H11	111.776	H10	C8	S12	105.864
H11	C8	S12	107.029	O13	S12	O14	120.032

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: BLYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.550
2	H	0.228
3	H	0.204
4	H	0.187
5	C	-0.620
6	H	0.246
7	H	0.221
8	C	-0.803
9	H	0.228
10	H	0.250
11	H	0.229
12	S	1.202
13	O	-0.513
14	O	-0.510

	x	y	z	Total
	2.545	3.237	-2.051	4.600
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	211.754
(<r²>)^1/2	14.552

All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)