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	hartrees
Energy at 0K	-665.410061
Energy at 298.15K	-665.420107
Nuclear repulsion energy	353.071406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3072	0.24
2	A	3103	3065	2.38
3	A	3072	3034	1.32
4	A	3062	3024	5.36
5	A	3046	3008	4.30
6	A	2995	2959	3.78
7	A	2994	2957	3.22
8	A	2980	2943	9.80
9	A	1428	1410	13.67
10	A	1424	1406	16.99
11	A	1379	1362	8.95
12	A	1374	1357	11.57
13	A	1369	1352	4.04
14	A	1346	1330	4.16
15	A	1317	1301	215.83
16	A	1271	1256	44.98
17	A	1242	1227	13.14
18	A	1206	1191	6.29
19	A	1119	1106	141.59
20	A	1076	1063	2.84
21	A	1020	1007	1.45
22	A	966	954	3.24
23	A	924	913	48.99
24	A	910	899	5.89
25	A	776	766	60.18
26	A	707	699	18.57
27	A	644	637	13.37
28	A	476	470	17.71
29	A	430	425	26.48
30	A	390	385	8.57
31	A	305	301	1.02
32	A	281	278	1.33
33	A	239	236	2.85
34	A	211	209	0.83
35	A	187	185	0.35
36	A	95	94	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.227	0.146	0.036
H2	2.194	-0.077	1.113
H3	3.193	-0.197	-0.361
H4	2.190	1.240	-0.088
C5	1.090	-0.537	-0.666
H6	1.134	-1.635	-0.575
H7	1.001	-0.292	-1.736
C8	-0.743	1.566	-0.325
H9	-0.805	1.682	-1.415
H10	-1.702	1.837	0.138
H11	0.065	2.170	0.109
S12	-0.494	-0.151	0.078
O13	-0.334	-0.242	1.531
O14	-1.517	-0.929	-0.619

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1004	1.1000	1.1015	1.5008	2.1775	2.1990	3.3115	3.6954	4.2783	2.9627	2.7377	2.9904	3.9496
H2	1.1004		1.7855	1.7828	2.1433	2.5297	3.0961	3.6594	4.2985	4.4484	3.2546	2.8811	2.5670	4.1823
H3	1.1000	1.7855		1.7744	2.1525	2.5210	2.5893	4.3134	4.5418	5.3246	3.9517	3.7141	4.0029	4.7734
H4	1.1015	1.7828	1.7744		2.1682	3.1014	2.5448	2.9602	3.3050	3.9434	2.3280	3.0275	3.3445	4.3268
C5	1.5008	2.1433	2.1525	2.1682		1.1028	1.1017	2.8099	3.0123	3.7516	2.9966	1.7921	2.6340	2.6360
H6	2.1775	2.5297	2.5210	3.1014	1.1028		1.7804	3.7186	3.9326	4.5391	4.0114	2.2977	2.9200	2.7431
H7	2.1990	3.0961	2.5893	2.5448	1.1017	1.7804		2.9129	2.6948	3.9184	3.2165	2.3557	3.5296	2.8270
C8	3.3115	3.6594	4.3134	2.9602	2.8099	3.7186	2.9129		1.0979	1.0989	1.0985	1.7807	2.6230	2.6278
H9	3.6954	4.2985	4.5418	3.3050	3.0123	3.9326	2.6948	1.0979		1.8005	1.8214	2.3845	3.5500	2.8203
H10	4.2783	4.4484	5.3246	3.9434	3.7516	4.5391	3.9184	1.0989	1.8005		1.7978	2.3267	2.8519	2.8735
H11	2.9627	3.2546	3.9517	2.3280	2.9966	4.0114	3.2165	1.0985	1.8214	1.7978		2.3877	2.8286	3.5545
S12	2.7377	2.8811	3.7141	3.0275	1.7921	2.2977	2.3557	1.7807	2.3845	2.3267	2.3877		1.4640	1.4618
O13	2.9904	2.5670	4.0029	3.3445	2.6340	2.9200	3.5296	2.6230	3.5500	2.8519	2.8286	1.4640		2.5482
O14	3.9496	4.1823	4.7734	4.3268	2.6360	2.7431	2.8270	2.6278	2.8203	2.8735	3.5545	1.4618	2.5482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.617	C1	C5	H7	114.463
C1	C5	S12	112.181	H2	C1	H3	108.471
H2	C1	H4	108.120	H2	C1	C5	110.014
H3	C1	H4	107.408	H3	C1	C5	110.768
H4	C1	C5	111.938	C5	S12	C8	103.712
C5	S12	O13	107.552	C5	S12	O14	107.779
H6	C5	H7	107.729	H6	C5	S12	102.439
H7	C5	S12	106.538	C8	S12	O13	107.475
C8	S12	O14	107.874	H9	C8	H10	110.089
H9	C8	H11	112.046	H9	C8	S12	109.569
H10	C8	H11	109.804	H10	C8	S12	105.337
H11	C8	S12	109.778	O13	S12	O14	121.129

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

using model chemistry: LSDA/6-311G**

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	-0.442
2	H	0.198
3	H	0.172
4	H	0.157
5	C	-0.532
6	H	0.239
7	H	0.212
8	C	-0.601
9	H	0.203
10	H	0.232
11	H	0.202
12	S	0.841
13	O	-0.444
14	O	-0.436

	x	y	z	Total
	3.085	2.838	-2.333	4.798
CHELPG
AIM
ESP

	x	y	z
x	9.722	-0.190	0.065
y	-0.190	8.720	0.033
z	0.065	0.033	8.210

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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