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	hartrees
Energy at 0K	-667.527974
Energy at 298.15K	-667.538109
HF Energy	-667.134702
Nuclear repulsion energy	351.935261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3060	1.44
2	A	3181	3052	0.90
3	A	3156	3028	7.86
4	A	3137	3010	7.35
5	A	3127	3000	9.03
6	A	3081	2956	3.25
7	A	3079	2954	2.71
8	A	3066	2942	15.27
9	A	1518	1456	6.39
10	A	1512	1451	8.35
11	A	1472	1413	7.83
12	A	1469	1410	3.58
13	A	1462	1403	2.50
14	A	1426	1368	1.64
15	A	1349	1294	31.42
16	A	1339	1285	139.62
17	A	1306	1253	44.57
18	A	1273	1221	7.69
19	A	1145	1099	137.62
20	A	1084	1040	1.13
21	A	1066	1023	7.49
22	A	996	955	3.29
23	A	968	928	28.62
24	A	962	922	6.49
25	A	799	767	47.99
26	A	726	697	26.86
27	A	647	621	13.45
28	A	493	473	20.07
29	A	442	424	30.45
30	A	396	380	5.95
31	A	312	300	0.74
32	A	280	268	1.54
33	A	220	211	1.80
34	A	206	198	1.00
35	A	188	180	0.13
36	A	84	81	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.271	0.164	0.052
H2	2.258	-0.051	1.117
H3	3.213	-0.192	-0.363
H4	2.238	1.244	-0.083
C5	1.115	-0.530	-0.646
H6	1.165	-1.613	-0.548
H7	1.037	-0.288	-1.705
C8	-0.769	1.579	-0.311
H9	-0.776	1.706	-1.389
H10	-1.745	1.815	0.105
H11	-0.001	2.181	0.164
S12	-0.499	-0.153	0.074
O13	-0.391	-0.274	1.528
O14	-1.496	-0.930	-0.660

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0869	1.0887	1.0886	1.5185	2.1777	2.1938	3.3735	3.7072	4.3427	3.0403	2.7891	3.0759	3.9874
H2	1.0869		1.7670	1.7658	2.1549	2.5310	3.0835	3.7233	4.3102	4.5310	3.3157	2.9498	2.6903	4.2456
H3	1.0887	1.7670		1.7577	2.1441	2.4997	2.5579	4.3586	4.5353	5.3690	4.0293	3.7384	4.0712	4.7761
H4	1.0886	1.7658	1.7577		2.1731	3.0869	2.5333	3.0343	3.3173	4.0277	2.4393	3.0772	3.4367	4.3591
C5	1.5185	2.1549	2.1441	2.1731		1.0894	1.0887	2.8475	3.0210	3.7734	3.0408	1.8071	2.6569	2.6415
H6	2.1777	2.5310	2.4997	3.0869	1.0894		1.7636	3.7405	3.9366	4.5444	4.0328	2.3000	2.9201	2.7502
H7	2.1938	3.0835	2.5579	2.5333	1.0887	1.7636		2.9486	2.7141	3.9296	3.2659	2.3548	3.5343	2.8147
C8	3.3735	3.7233	4.3586	3.0343	2.8475	3.7405	2.9486		1.0859	1.0865	1.0855	1.7954	2.6379	2.6358
H9	3.7072	4.3102	4.5353	3.3173	3.0210	3.9366	2.7141	1.0859		1.7845	1.7998	2.3828	3.5468	2.8285
H10	4.3427	4.5310	5.3690	4.0277	3.7734	4.5444	3.9296	1.0865	1.7845		1.7829	2.3298	2.8670	2.8610
H11	3.0403	3.3157	4.0293	2.4393	3.0408	4.0328	3.2659	1.0855	1.7998	1.7829		2.3888	2.8354	3.5489
S12	2.7891	2.9498	3.7384	3.0772	1.8071	2.3000	2.3548	1.7954	2.3828	2.3298	2.3888		1.4625	1.4616
O13	3.0759	2.6903	4.0712	3.4367	2.6569	2.9201	3.5343	2.6379	3.5468	2.8670	2.8354	1.4625		2.5375
O14	3.9874	4.2456	4.7761	4.3591	2.6415	2.7502	2.8147	2.6358	2.8285	2.8610	3.5489	1.4616	2.5375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.190	C1	C5	H7	113.561
C1	C5	S12	113.720	H2	C1	H3	108.624
H2	C1	H4	108.521	H2	C1	C5	110.511
H3	C1	H4	107.670	H3	C1	C5	109.548
H4	C1	C5	111.870	C5	S12	C8	104.450
C5	S12	O13	108.239	C5	S12	O14	107.355
H6	C5	H7	108.128	H6	C5	S12	102.284
H7	C5	S12	106.146	C8	S12	O13	107.692
C8	S12	O14	107.605	H9	C8	H10	110.457
H9	C8	H11	111.969	H9	C8	S12	109.084
H10	C8	H11	110.337	H10	C8	S12	105.211
H11	C8	S12	109.551	O13	S12	O14	120.403

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.313
2	H	0.134
3	H	0.117
4	H	0.097
5	C	-0.226
6	H	0.132
7	H	0.124
8	C	-0.320
9	H	0.119
10	H	0.139
11	H	0.120
12	S	0.911
13	O	-0.520
14	O	-0.516

	x	y	z
x	9.850	-0.212	0.095
y	-0.212	8.865	0.061
z	0.095	0.061	8.358

<r²>	191.238
(<r²>)^1/2	13.829

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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