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	hartrees
Energy at 0K	-667.658814
Energy at 298.15K	-667.668946
Nuclear repulsion energy	350.990538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3067	2.40
2	A	3177	3058	1.09
3	A	3151	3033	10.53
4	A	3130	3013	5.27
5	A	3119	3002	15.03
6	A	3076	2961	4.09
7	A	3073	2959	2.97
8	A	3056	2942	18.21
9	A	1515	1459	10.04
10	A	1512	1456	13.27
11	A	1470	1415	15.40
12	A	1468	1413	4.30
13	A	1460	1405	3.83
14	A	1425	1372	3.60
15	A	1362	1311	26.31
16	A	1336	1286	121.54
17	A	1306	1258	97.26
18	A	1275	1227	12.93
19	A	1134	1092	161.81
20	A	1091	1050	1.58
21	A	1070	1030	15.91
22	A	999	962	3.42
23	A	977	941	27.70
24	A	969	933	11.51
25	A	798	768	53.51
26	A	724	697	30.08
27	A	643	619	12.97
28	A	490	472	21.63
29	A	442	425	31.91
30	A	396	381	7.87
31	A	312	300	1.03
32	A	284	273	1.58
33	A	227	219	2.02
34	A	207	199	1.13
35	A	194	187	0.13
36	A	89	86	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.275	0.173	0.049
H2	2.278	-0.052	1.116
H3	3.223	-0.171	-0.374
H4	2.238	1.258	-0.074
C5	1.119	-0.522	-0.645
H6	1.178	-1.610	-0.551
H7	1.043	-0.288	-1.710
C8	-0.793	1.572	-0.322
H9	-0.792	1.705	-1.403
H10	-1.782	1.796	0.078
H11	-0.047	2.200	0.163
S12	-0.499	-0.156	0.077
O13	-0.383	-0.261	1.530
O14	-1.486	-0.949	-0.651

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0910	1.0931	1.0930	1.5169	2.1775	2.1962	3.3923	3.7230	4.3702	3.0854	2.7942	3.0745	3.9874
H2	1.0910		1.7690	1.7709	2.1598	2.5326	3.0929	3.7592	4.3420	4.5798	3.3746	2.9668	2.7012	4.2540
H3	1.0931	1.7690		1.7612	2.1498	2.5064	2.5591	4.3778	4.5489	5.3966	4.0752	3.7493	4.0793	4.7810
H4	1.0930	1.7709	1.7612		2.1791	3.0949	2.5484	3.0575	3.3387	4.0592	2.4838	3.0852	3.4288	4.3680
C5	1.5169	2.1598	2.1498	2.1791		1.0937	1.0929	2.8539	3.0306	3.7836	3.0703	1.8096	2.6567	2.6403
H6	2.1775	2.5326	2.5064	3.0949	1.0937		1.7638	3.7500	3.9490	4.5567	4.0660	2.3070	2.9309	2.7474
H7	2.1962	3.0929	2.5591	2.5484	1.0929	1.7638		2.9587	2.7256	3.9396	3.2996	2.3638	3.5401	2.8203
C8	3.3923	3.7592	4.3778	3.0575	2.8539	3.7500	2.9587		1.0895	1.0904	1.0890	1.7973	2.6371	2.6350
H9	3.7230	4.3420	4.5489	3.3387	3.0306	3.9490	2.7256	1.0895		1.7842	1.8037	2.3953	3.5542	2.8439
H10	4.3702	4.5798	5.3966	4.0592	3.7836	4.5567	3.9396	1.0904	1.7842		1.7830	2.3361	2.8801	2.8559
H11	3.0854	3.3746	4.0752	2.4838	3.0703	4.0660	3.2996	1.0890	1.8037	1.7830		2.4010	2.8352	3.5570
S12	2.7942	2.9668	3.7493	3.0852	1.8096	2.3070	2.3638	1.7973	2.3953	2.3361	2.4010		1.4616	1.4607
O13	3.0745	2.7012	4.0793	3.4288	2.6567	2.9309	3.5401	2.6371	3.5542	2.8801	2.8352	1.4616		2.5396
O14	3.9874	4.2540	4.7810	4.3680	2.6403	2.7474	2.8203	2.6350	2.8439	2.8559	3.5570	1.4607	2.5396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.027	C1	C5	H7	113.610
C1	C5	S12	113.987	H2	C1	H3	108.182
H2	C1	H4	108.355	H2	C1	C5	110.773
H3	C1	H4	107.341	H3	C1	C5	109.848
H4	C1	C5	112.199	C5	S12	C8	104.599
C5	S12	O13	108.143	C5	S12	O14	107.199
H6	C5	H7	107.539	H6	C5	S12	102.423
H7	C5	S12	106.428	C8	S12	O13	107.590
C8	S12	O14	107.504	H9	C8	H10	109.869
H9	C8	H11	111.777	H9	C8	S12	109.699
H10	C8	H11	109.793	H10	C8	S12	105.360
H11	C8	S12	110.146	O13	S12	O14	120.700

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

using model chemistry: B3PW91/6-311G*

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	-0.671
2	H	0.268
3	H	0.242
4	H	0.230
5	C	-0.643
6	H	0.297
7	H	0.269
8	C	-0.843
9	H	0.270
10	H	0.298
11	H	0.274
12	S	1.008
13	O	-0.502
14	O	-0.498

	x	y	z	Total
	3.216	3.002	-2.325	4.976
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>	192.218
(<r²>)^1/2	13.864

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

using model chemistry: B3PW91/6-311G*

States and conformations

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