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	hartrees
Energy at 0K	-666.355308
Energy at 298.15K	-666.365601
HF Energy	-665.424405
Nuclear repulsion energy	351.480569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3064	0.73
2	A	3243	3056	0.78
3	A	3228	3041	4.61
4	A	3209	3023	11.30
5	A	3191	3007	1.82
6	A	3131	2950	0.97
7	A	3130	2949	4.03
8	A	3122	2941	10.85
9	A	1567	1476	8.75
10	A	1561	1471	10.02
11	A	1521	1433	12.87
12	A	1517	1430	4.95
13	A	1511	1423	3.31
14	A	1472	1387	2.98
15	A	1416	1335	23.56
16	A	1385	1305	117.31
17	A	1354	1276	92.71
18	A	1311	1235	10.55
19	A	1176	1108	144.35
20	A	1119	1054	1.77
21	A	1107	1043	13.76
22	A	1036	976	9.12
23	A	1015	956	19.34
24	A	1007	949	11.51
25	A	834	786	62.02
26	A	767	722	20.65
27	A	687	648	13.69
28	A	507	477	22.05
29	A	452	426	32.47
30	A	410	387	8.02
31	A	322	303	1.27
32	A	290	273	1.49
33	A	234	221	2.29
34	A	217	205	0.75
35	A	204	192	0.40
36	A	87	82	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.263	0.162	0.036
H2	2.246	-0.011	1.113
H3	3.205	-0.221	-0.365
H4	2.239	1.239	-0.145
C5	1.098	-0.551	-0.631
H6	1.162	-1.635	-0.497
H7	1.029	-0.353	-1.704
C8	-0.753	1.568	-0.331
H9	-0.750	1.692	-1.414
H10	-1.736	1.827	0.068
H11	0.010	2.184	0.144
S12	-0.498	-0.150	0.078
O13	-0.379	-0.245	1.540
O14	-1.506	-0.931	-0.652

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0911	1.0925	1.0924	1.5200	2.1745	2.1942	3.3481	3.6769	4.3320	3.0290	2.7789	3.0679	3.9842
H2	1.0911		1.7741	1.7738	2.1559	2.5306	3.0873	3.6842	4.2732	4.5086	3.2799	2.9356	2.6700	4.2468
H3	1.0925	1.7741		1.7644	2.1489	2.4882	2.5578	4.3435	4.5160	5.3656	4.0305	3.7295	4.0589	4.7724
H4	1.0924	1.7738	1.7644		2.1777	3.0900	2.5355	3.0158	3.2782	4.0236	2.4375	3.0771	3.4492	4.3577
C5	1.5200	2.1559	2.1489	2.1777		1.0947	1.0938	2.8295	3.0096	3.7645	3.0434	1.7913	2.6432	2.6315
H6	2.1745	2.5306	2.4882	3.0900	1.0947		1.7663	3.7360	3.9456	4.5503	4.0406	2.3005	2.9083	2.7638
H7	2.1942	3.0873	2.5578	2.5355	1.0938	1.7663		2.9585	2.7256	3.9416	3.2996	2.3555	3.5383	2.8052
C8	3.3481	3.6842	4.3435	3.0158	2.8295	3.7360	2.9585		1.0907	1.0915	1.0900	1.7841	2.6317	2.6291
H9	3.6769	4.2732	4.5160	3.2782	3.0096	3.9456	2.7256	1.0907		1.7852	1.8019	2.3838	3.5520	2.8341
H10	4.3320	4.5086	5.3656	4.0236	3.7645	4.5503	3.9416	1.0915	1.7852		1.7843	2.3326	2.8813	2.8590
H11	3.0290	3.2799	4.0305	2.4375	3.0434	4.0406	3.2996	1.0900	1.8019	1.7843		2.3897	2.8290	3.5545
S12	2.7789	2.9356	3.7295	3.0771	1.7913	2.3005	2.3555	1.7841	2.3838	2.3326	2.3897		1.4699	1.4692
O13	3.0679	2.6700	4.0589	3.4492	2.6432	2.9083	3.5383	2.6317	3.5520	2.8813	2.8290	1.4699		2.5579
O14	3.9842	4.2468	4.7724	4.3577	2.6315	2.7638	2.8052	2.6291	2.8341	2.8590	3.5545	1.4692	2.5579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.499	C1	C5	H7	113.157
C1	C5	S12	113.866	H2	C1	H3	108.671
H2	C1	H4	108.650	H2	C1	C5	110.229
H3	C1	H4	107.713	H3	C1	C5	109.594
H4	C1	C5	111.896	C5	S12	C8	104.628
C5	S12	O13	107.885	C5	S12	O14	107.214
H6	C5	H7	107.626	H6	C5	S12	103.047
H7	C5	S12	106.962	C8	S12	O13	107.558
C8	S12	O14	107.437	H9	C8	H10	109.787
H9	C8	H11	111.438	H9	C8	S12	109.670
H10	C8	H11	109.756	H10	C8	S12	105.894
H11	C8	S12	110.145	O13	S12	O14	120.985

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

using model chemistry: MP2=FULL/6-31G*

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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