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	hartrees
Energy at 0K	-665.471783
Energy at 298.15K	-665.481777
Nuclear repulsion energy	354.490171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3073	0.13
2	A	3100	3067	2.70
3	A	3067	3034	1.30
4	A	3058	3024	5.25
5	A	3040	3007	3.21
6	A	2990	2958	0.71
7	A	2988	2956	7.17
8	A	2976	2944	9.16
9	A	1425	1409	10.86
10	A	1420	1404	11.86
11	A	1376	1361	2.60
12	A	1371	1356	3.43
13	A	1366	1351	11.32
14	A	1344	1330	47.40
15	A	1329	1315	163.07
16	A	1255	1241	45.98
17	A	1232	1218	11.81
18	A	1201	1188	5.24
19	A	1138	1126	113.05
20	A	1072	1061	2.92
21	A	1012	1001	1.07
22	A	960	950	2.04
23	A	914	904	51.06
24	A	902	892	4.14
25	A	774	765	60.15
26	A	706	698	11.82
27	A	650	643	13.88
28	A	479	474	16.82
29	A	426	422	24.95
30	A	389	385	6.32
31	A	303	300	0.51
32	A	272	269	1.58
33	A	231	229	2.70
34	A	208	206	0.56
35	A	181	179	0.28
36	A	86	85	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.224	0.142	0.041
H2	2.174	-0.035	1.125
H3	3.188	-0.234	-0.328
H4	2.207	1.228	-0.131
C5	1.086	-0.551	-0.645
H6	1.119	-1.645	-0.525
H7	1.003	-0.334	-1.720
C8	-0.711	1.569	-0.312
H9	-0.758	1.693	-1.400
H10	-1.668	1.848	0.147
H11	0.105	2.149	0.135
S12	-0.494	-0.146	0.073
O13	-0.370	-0.262	1.519
O14	-1.513	-0.899	-0.642

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0989	1.0984	1.0997	1.4986	2.1762	2.1959	3.2830	3.6578	4.2514	2.9205	2.7342	3.0129	3.9395
H2	1.0989		1.7831	1.7810	2.1402	2.5352	3.0910	3.5995	4.2373	4.3886	3.1666	2.8701	2.5839	4.1786
H3	1.0984	1.7831		1.7714	2.1492	2.5123	2.5930	4.2959	4.5206	5.3051	3.9240	3.7054	4.0091	4.7586
H4	1.0997	1.7810	1.7714		2.1640	3.0972	2.5327	2.9433	3.2584	3.9340	2.3100	3.0374	3.4034	4.3155
C5	1.4986	2.1402	2.1492	2.1640		1.1016	1.1001	2.7991	3.0013	3.7376	2.9768	1.7826	2.6244	2.6227
H6	2.1762	2.5352	2.5123	3.0972	1.1016		1.7781	3.7051	3.9290	4.5197	3.9830	2.2823	2.8827	2.7386
H7	2.1959	3.0910	2.5930	2.5327	1.1001	1.7781		2.9231	2.7046	3.9224	3.2274	2.3437	3.5192	2.7951
C8	3.2830	3.5995	4.2959	2.9433	2.7991	3.7051	2.9231		1.0964	1.0974	1.0969	1.7710	2.6119	2.6162
H9	3.6578	4.2373	4.5206	3.2584	3.0013	3.9290	2.7046	1.0964		1.8015	1.8192	2.3712	3.5351	2.8047
H10	4.2514	4.3886	5.3051	3.9340	3.7376	4.5197	3.9224	1.0974	1.8015		1.7988	2.3155	2.8326	2.8630
H11	2.9205	3.1666	3.9240	2.3100	2.9768	3.9830	3.2274	1.0969	1.8192	1.7988		2.3735	2.8211	3.5380
S12	2.7342	2.8701	3.7054	3.0374	1.7826	2.2823	2.3437	1.7710	2.3712	2.3155	2.3735		1.4565	1.4545
O13	3.0129	2.5839	4.0091	3.4034	2.6244	2.8827	3.5192	2.6119	3.5351	2.8326	2.8211	1.4565		2.5267
O14	3.9395	4.1786	4.7586	4.3155	2.6227	2.7386	2.7951	2.6162	2.8047	2.8630	3.5380	1.4545	2.5267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.743	C1	C5	H7	114.467
C1	C5	S12	112.590	H2	C1	H3	108.488
H2	C1	H4	108.207	H2	C1	C5	110.011
H3	C1	H4	107.394	H3	C1	C5	110.755
H4	C1	C5	111.870	C5	S12	C8	103.940
C5	S12	O13	107.814	C5	S12	O14	107.800
H6	C5	H7	107.717	H6	C5	S12	102.019
H7	C5	S12	106.363	C8	S12	O13	107.649
C8	S12	O14	108.000	H9	C8	H10	110.408
H9	C8	H11	112.087	H9	C8	S12	109.307
H10	C8	H11	110.123	H10	C8	S12	105.227
H11	C8	S12	109.455	O13	S12	O14	120.446

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

using model chemistry: LSDA/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	-0.361
2	H	0.148
3	H	0.130
4	H	0.118
5	C	-0.291
6	H	0.155
7	H	0.145
8	C	-0.374
9	H	0.137
10	H	0.155
11	H	0.135
12	S	0.702
13	O	-0.402
14	O	-0.397

	x	y	z	Total
	2.984	2.632	-2.096	4.497
CHELPG
AIM
ESP

	x	y	z
x	10.270	-0.236	0.105
y	-0.236	9.222	0.064
z	0.105	0.064	8.637

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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