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	hartrees
Energy at 0K	-667.270882
Energy at 298.15K	-667.281036
HF Energy	-666.970510
Nuclear repulsion energy	349.786101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3058	1.98
2	A	3216	3053	0.84
3	A	3193	3031	7.78
4	A	3171	3010	10.65
5	A	3161	3000	7.85
6	A	3113	2955	1.36
7	A	3111	2953	4.41
8	A	3097	2940	15.04
9	A	1553	1474	7.51
10	A	1547	1468	8.94
11	A	1509	1432	10.36
12	A	1505	1429	5.35
13	A	1500	1424	2.83
14	A	1459	1385	2.51
15	A	1397	1326	14.92
16	A	1357	1288	43.26
17	A	1320	1253	129.61
18	A	1295	1229	24.25
19	A	1144	1086	123.80
20	A	1102	1046	1.24
21	A	1083	1028	29.70
22	A	1015	963	8.76
23	A	999	948	13.96
24	A	991	941	13.33
25	A	816	774	48.69
26	A	743	705	29.96
27	A	655	622	12.43
28	A	494	469	20.51
29	A	440	417	30.06
30	A	398	378	8.50
31	A	312	296	1.15
32	A	282	268	1.40
33	A	228	216	1.97
34	A	209	198	1.07
35	A	199	189	0.14
36	A	86	82	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.279	0.162	0.048
H2	2.273	-0.043	1.120
H3	3.218	-0.206	-0.373
H4	2.250	1.245	-0.100
C5	1.106	-0.537	-0.634
H6	1.171	-1.623	-0.523
H7	1.049	-0.317	-1.704
C8	-0.754	1.580	-0.308
H9	-0.736	1.731	-1.388
H10	-1.742	1.830	0.081
H11	0.000	2.193	0.188
S12	-0.505	-0.155	0.076
O13	-0.400	-0.277	1.528
O14	-1.498	-0.919	-0.673

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0912	1.0929	1.0931	1.5260	2.1771	2.1935	3.3669	3.6897	4.3536	3.0556	2.8023	3.0919	3.9944
H2	1.0912		1.7740	1.7739	2.1636	2.5318	3.0897	3.7193	4.2999	4.5506	3.3215	2.9698	2.7141	4.2667
H3	1.0929	1.7740		1.7652	2.1539	2.4944	2.5479	4.3558	4.5189	5.3813	4.0527	3.7509	4.0877	4.7796
H4	1.0931	1.7739	1.7652		2.1831	3.0928	2.5402	3.0296	3.2879	4.0390	2.4584	3.0952	3.4624	4.3654
C5	1.5260	2.1636	2.1539	2.1831		1.0939	1.0935	2.8369	3.0174	3.7717	3.0575	1.8021	2.6478	2.6326
H6	2.1771	2.5318	2.4944	3.0928	1.0939		1.7646	3.7433	3.9540	4.5579	4.0541	2.3076	2.9134	2.7647
H7	2.1935	3.0897	2.5479	2.5402	1.0935	1.7646		2.9664	2.7351	3.9480	3.3131	2.3687	3.5419	2.8126
C8	3.3669	3.7193	4.3558	3.0296	2.8369	3.7433	2.9664		1.0908	1.0912	1.0903	1.7944	2.6350	2.6330
H9	3.6897	4.2999	4.5189	3.2879	3.0174	3.9540	2.7351	1.0908		1.7835	1.7992	2.3987	3.5562	2.8482
H10	4.3536	4.5506	5.3813	4.0390	3.7717	4.5579	3.9480	1.0912	1.7835		1.7831	2.3386	2.8866	2.8606
H11	3.0556	3.3215	4.0527	2.4584	3.0575	4.0541	3.3131	1.0903	1.7992	1.7831		2.4039	2.8382	3.5591
S12	2.8023	2.9698	3.7509	3.0952	1.8021	2.3076	2.3687	1.7944	2.3987	2.3386	2.4039		1.4605	1.4601
O13	3.0919	2.7141	4.0877	3.4624	2.6478	2.9134	3.5419	2.6350	3.5562	2.8866	2.8382	1.4605		2.5426
O14	3.9944	4.2667	4.7796	4.3654	2.6326	2.7647	2.8126	2.6330	2.8482	2.8606	3.5591	1.4601	2.5426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.330	C1	C5	H7	112.684
C1	C5	S12	114.457	H2	C1	H3	108.627
H2	C1	H4	108.603	H2	C1	C5	110.416
H3	C1	H4	107.699	H3	C1	C5	109.545
H4	C1	C5	111.858	C5	S12	C8	104.146
C5	S12	O13	108.045	C5	S12	O14	107.144
H6	C5	H7	107.555	H6	C5	S12	102.913
H7	C5	S12	107.234	C8	S12	O13	107.664
C8	S12	O14	107.564	H9	C8	H10	109.642
H9	C8	H11	111.155	H9	C8	S12	110.079
H10	C8	H11	109.642	H10	C8	S12	105.679
H11	C8	S12	110.496	O13	S12	O14	121.049

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.489
2	H	0.209
3	H	0.180
4	H	0.163
5	C	-0.505
6	H	0.228
7	H	0.202
8	C	-0.675
9	H	0.208
10	H	0.235
11	H	0.210
12	S	1.255
13	O	-0.613
14	O	-0.607

	x	y	z
x	8.628	-0.158	0.076
y	-0.158	7.718	0.038
z	0.076	0.038	7.451

<r²>	192.910
(<r²>)^1/2	13.889

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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