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	hartrees
Energy at 0K	-667.910177
Energy at 298.15K	-667.920302
HF Energy	-667.910177
Nuclear repulsion energy	352.746741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3045	2.02
2	A	3154	3036	1.19
3	A	3129	3012	9.48
4	A	3108	2992	7.38
5	A	3099	2983	10.25
6	A	3061	2947	1.15
7	A	3058	2943	5.55
8	A	3046	2932	16.10
9	A	1506	1449	6.82
10	A	1500	1444	8.24
11	A	1462	1407	6.24
12	A	1459	1405	3.83
13	A	1452	1398	2.49
14	A	1420	1367	1.56
15	A	1354	1304	191.64
16	A	1344	1294	33.46
17	A	1305	1257	23.30
18	A	1267	1220	6.45
19	A	1158	1114	154.68
20	A	1076	1035	1.06
21	A	1063	1023	5.31
22	A	989	952	3.70
23	A	963	927	23.48
24	A	958	922	14.69
25	A	795	766	50.45
26	A	718	691	29.69
27	A	640	616	14.37
28	A	501	482	19.66
29	A	449	432	29.00
30	A	399	385	5.18
31	A	317	306	0.64
32	A	281	271	1.76
33	A	219	211	1.48
34	A	206	198	1.17
35	A	190	183	0.07
36	A	86	82	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.287	0.182	0.054
H2	2.282	-0.020	1.124
H3	3.229	-0.179	-0.360
H4	2.257	1.261	-0.094
C5	1.123	-0.521	-0.631
H6	1.187	-1.606	-0.525
H7	1.052	-0.297	-1.696
C8	-0.804	1.566	-0.314
H9	-0.809	1.698	-1.394
H10	-1.787	1.788	0.094
H11	-0.054	2.191	0.163
S12	-0.497	-0.154	0.072
O13	-0.405	-0.271	1.518
O14	-1.476	-0.944	-0.657

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0881	1.0903	1.0899	1.5233	2.1774	2.1952	3.4069	3.7390	4.3800	3.0866	2.8043	3.0980	3.9915
H2	1.0881		1.7673	1.7673	2.1623	2.5364	3.0886	3.7556	4.3404	4.5702	3.3559	2.9742	2.7276	4.2595
H3	1.0903	1.7673		1.7576	2.1513	2.4969	2.5574	4.3945	4.5712	5.4075	4.0823	3.7510	4.0921	4.7760
H4	1.0899	1.7673	1.7576		2.1800	3.0900	2.5391	3.0837	3.3584	4.0829	2.5038	3.1007	3.4691	4.3717
C5	1.5233	2.1623	2.1513	2.1800		1.0911	1.0901	2.8584	3.0392	3.7854	3.0612	1.8033	2.6492	2.6327
H6	2.1774	2.5364	2.4969	3.0900	1.0911		1.7605	3.7506	3.9557	4.5547	4.0526	2.3014	2.9140	2.7465
H7	2.1952	3.0886	2.5574	2.5391	1.0901	1.7605		2.9706	2.7447	3.9515	3.2968	2.3543	3.5290	2.8083
C8	3.4069	3.7556	4.3945	3.0837	2.8584	3.7506	2.9706		1.0872	1.0881	1.0866	1.7901	2.6256	2.6214
H9	3.7390	4.3404	4.5712	3.3584	3.0392	3.9557	2.7447	1.0872		1.7833	1.7994	2.3823	3.5382	2.8228
H10	4.3800	4.5702	5.4075	4.0829	3.7854	4.5547	3.9515	1.0881	1.7833		1.7813	2.3322	2.8597	2.8506
H11	3.0866	3.3559	4.0823	2.5038	3.0612	4.0526	3.2968	1.0866	1.7994	1.7813		2.3884	2.8320	3.5387
S12	2.8043	2.9742	3.7510	3.1007	1.8033	2.3014	2.3543	1.7901	2.3823	2.3322	2.3884		1.4542	1.4534
O13	3.0980	2.7276	4.0921	3.4691	2.6492	2.9140	3.5290	2.6256	3.5382	2.8597	2.8320	1.4542		2.5156
O14	3.9915	4.2595	4.7760	4.3717	2.6327	2.7465	2.8083	2.6214	2.8228	2.8506	3.5387	1.4534	2.5156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.714	C1	C5	H7	113.231
C1	C5	S12	114.651	H2	C1	H3	108.436
H2	C1	H4	108.470	H2	C1	C5	110.684
H3	C1	H4	107.443	H3	C1	C5	109.687
H4	C1	C5	112.002	C5	S12	C8	105.396
C5	S12	O13	108.360	C5	S12	O14	107.395
H6	C5	H7	107.636	H6	C5	S12	102.532
H7	C5	S12	106.284	C8	S12	O13	107.609
C8	S12	O14	107.387	H9	C8	H10	110.123
H9	C8	H11	111.736	H9	C8	S12	109.334
H10	C8	H11	109.989	H10	C8	S12	105.651
H11	C8	S12	109.825	O13	S12	O14	119.817

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.259
2	H	0.116
3	H	0.094
4	H	0.078
5	C	-0.155
6	H	0.114
7	H	0.102
8	C	-0.308
9	H	0.124
10	H	0.135
11	H	0.125
12	S	0.783
13	O	-0.475
14	O	-0.474

	x	y	z	Total
	3.040	2.779	-2.038	4.595
CHELPG
AIM
ESP

	x	y	z
x	10.041	-0.208	0.110
y	-0.208	9.007	0.073
z	0.110	0.073	8.528

<r²>	191.277
(<r²>)^1/2	13.830

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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