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	hartrees
Energy at 0K	-667.545907
Energy at 298.15K	-667.555048
Nuclear repulsion energy	329.469255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3117	2.51
2	A	3236	3111	0.53
3	A	3197	3073	6.38
4	A	3156	3034	5.29
5	A	3138	3016	19.52
6	A	3111	2991	4.68
7	A	3095	2976	2.40
8	A	3053	2934	17.17
9	A	1527	1468	13.18
10	A	1511	1453	18.09
11	A	1476	1419	18.58
12	A	1472	1415	6.12
13	A	1456	1399	10.10
14	A	1445	1389	21.17
15	A	1361	1308	3.89
16	A	1306	1256	8.99
17	A	1265	1216	1.95
18	A	1096	1054	19.55
19	A	1090	1048	9.28
20	A	1031	992	35.73
21	A	1009	970	7.37
22	A	992	954	30.83
23	A	881	847	43.60
24	A	804	773	39.59
25	A	767	737	30.24
26	A	614	590	31.64
27	A	517	497	4.18
28	A	390	375	9.18
29	A	323	310	27.79
30	A	296	285	29.86
31	A	249	239	1.80
32	A	229	220	1.49
33	A	181	174	2.45
34	A	171	164	2.10
35	A	144	138	0.18
36	A	67	64	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.343	0.184	-0.020
H2	2.293	0.126	1.073
H3	3.305	-0.233	-0.343
H4	2.320	1.239	-0.319
C5	1.211	-0.623	-0.649
H6	1.254	-1.690	-0.413
H7	1.084	-0.487	-1.727
C8	-0.907	1.590	-0.565
H9	-0.959	1.521	-1.653
H10	-1.879	1.826	-0.131
H11	-0.136	2.276	-0.214
S12	-0.499	-0.139	0.102
O13	-0.297	0.011	1.717
O14	-1.600	-1.169	-0.529

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0955	1.0975	1.0966	1.5257	2.2030	2.2241	3.5819	3.9179	4.5311	3.2486	2.8626	3.1652	4.1989
H2	1.0955		1.7768	1.7819	2.1672	2.5664	3.1102	3.8808	4.4658	4.6629	3.4890	2.9676	2.6717	4.4038
H3	1.0975	1.7768		1.7717	2.1516	2.5166	2.6290	4.5946	4.7929	5.5821	4.2602	3.8311	4.1569	4.9965
H4	1.0966	1.7819	1.7717		2.1924	3.1187	2.5473	3.2552	3.5510	4.2442	2.6676	3.1660	3.5364	4.6050
C5	1.5257	2.1672	2.1516	2.1924		1.0937	1.0934	3.0640	3.2111	3.9770	3.2258	1.9298	2.8773	2.8659
H6	2.2030	2.5664	2.5166	3.1187	1.0937		1.7896	3.9304	4.0917	4.7179	4.2069	2.3970	3.1367	2.9033
H7	2.2241	3.1102	2.6290	2.5473	1.0934	1.7896		3.1021	2.8651	4.0835	3.3773	2.4438	3.7440	3.0170
C8	3.5819	3.8808	4.5946	3.2552	3.0640	3.9304	3.1021		1.0907	1.0908	1.0902	1.8969	2.8416	2.8440
H9	3.9179	4.4658	4.7929	3.5510	3.2111	4.0917	2.8651	1.0907		1.8041	1.8210	2.4584	3.7515	2.9841
H10	4.5311	4.6629	5.5821	4.2442	3.9770	4.7179	4.0835	1.0908	1.8041		1.8024	2.4123	3.0355	3.0337
H11	3.2486	3.4890	4.2602	2.6676	3.2258	4.2069	3.3773	1.0902	1.8210	1.8024		2.4620	2.9812	3.7557
S12	2.8626	2.9676	3.8311	3.1660	1.9298	2.3970	2.4438	1.8969	2.4584	2.4123	2.4620		1.6346	1.6341
O13	3.1652	2.6717	4.1569	3.5364	2.8773	3.1367	3.7440	2.8416	3.7515	3.0355	2.9812	1.6346		2.8519
O14	4.1989	4.4038	4.9965	4.6050	2.8659	2.9033	3.0170	2.8440	2.9841	3.0337	3.7557	1.6341	2.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.467	C1	C5	H7	115.248
C1	C5	S12	111.334	H2	C1	H3	108.239
H2	C1	H4	108.756	H2	C1	C5	110.468
H3	C1	H4	107.703	H3	C1	C5	109.125
H4	C1	C5	112.428	C5	S12	C8	106.387
C5	S12	O13	107.359	C5	S12	O14	106.758
H6	C5	H7	109.815	H6	C5	S12	101.271
H7	C5	S12	104.441	C8	S12	O13	106.912
C8	S12	O14	107.067	H9	C8	H10	111.585
H9	C8	H11	113.225	H9	C8	S12	107.669
H10	C8	H11	111.463	H10	C8	S12	104.423
H11	C8	S12	107.947	O13	S12	O14	121.493

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

using model chemistry: B3LYP/SDD

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	-0.591
2	H	0.262
3	H	0.221
4	H	0.203
5	C	-0.505
6	H	0.281
7	H	0.241
8	C	-0.715
9	H	0.249
10	H	0.287
11	H	0.251
12	S	1.071
13	O	-0.629
14	O	-0.626

	x	y	z	Total
	3.974	3.370	-3.600	6.333
CHELPG
AIM
ESP

	x	y	z
x	10.153	-0.090	0.262
y	-0.090	8.822	0.203
z	0.262	0.203	8.657

<r²>	211.923
(<r²>)^1/2	14.558

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

using model chemistry: B3LYP/SDD

States and conformations

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