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	hartrees
Energy at 0K	-665.300951
Energy at 298.15K	-665.310771
Nuclear repulsion energy	350.190401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3092	1.23
2	A	3120	3086	2.20
3	A	3085	3051	0.49
4	A	3074	3041	5.12
5	A	3057	3023	4.00
6	A	2999	2966	4.74
7	A	2993	2960	0.91
8	A	2980	2948	12.09
9	A	1402	1387	10.51
10	A	1390	1375	12.50
11	A	1356	1341	7.74
12	A	1345	1330	0.96
13	A	1341	1326	8.32
14	A	1317	1302	6.52
15	A	1287	1273	182.74
16	A	1225	1212	35.58
17	A	1204	1191	11.61
18	A	1180	1167	3.16
19	A	1096	1084	117.36
20	A	1076	1064	2.36
21	A	993	982	0.76
22	A	944	934	3.08
23	A	896	886	51.37
24	A	876	867	1.87
25	A	761	752	53.79
26	A	692	685	21.89
27	A	632	625	14.04
28	A	456	451	16.00
29	A	411	407	24.50
30	A	376	372	10.01
31	A	288	285	1.06
32	A	269	266	1.15
33	A	222	219	2.79
34	A	204	201	0.92
35	A	169	167	0.33
36	A	90	89	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	2.234	0.141	0.026
H2	2.158	-0.063	1.114
H3	3.209	-0.235	-0.343
H4	2.225	1.242	-0.119
C5	1.093	-0.527	-0.686
H6	1.121	-1.635	-0.608
H7	0.991	-0.268	-1.761
C8	-0.771	1.565	-0.349
H9	-0.903	1.649	-1.444
H10	-1.703	1.847	0.177
H11	0.074	2.178	0.020
S12	-0.493	-0.149	0.083
O13	-0.297	-0.210	1.556
O14	-1.531	-0.965	-0.593

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1094	1.1083	1.1104	1.5018	2.1901	2.2145	3.3465	3.7783	4.2938	2.9689	2.7431	2.9782	3.9734
H2	1.1094		1.8049	1.7961	2.1420	2.5519	3.1088	3.6562	4.3407	4.4084	3.2496	2.8456	2.4985	4.1641
H3	1.1083	1.8049		1.7891	2.1632	2.5276	2.6322	4.3683	4.6552	5.3609	3.9728	3.7274	3.9871	4.8029
H4	1.1104	1.7961	1.7891		2.1759	3.1207	2.5495	3.0225	3.4218	3.9860	2.3500	3.0603	3.3577	4.3832
C5	1.5018	2.1420	2.1632	2.1759		1.1112	1.1102	2.8225	3.0488	3.7687	2.9757	1.8026	2.6565	2.6625
H6	2.1901	2.5519	2.5276	3.1207	1.1112		1.7930	3.7271	3.9477	4.5524	4.0041	2.3005	2.9536	2.7362
H7	2.2145	3.1088	2.6322	2.5495	1.1102	1.7930		2.9083	2.7134	3.9356	3.1613	2.3695	3.5580	2.8657
C8	3.3465	3.6562	4.3683	3.0225	2.8225	3.7271	2.9083		1.1063	1.1071	1.1073	1.7895	2.6466	2.6536
H9	3.7783	4.3407	4.6552	3.4218	3.0488	3.9477	2.7134	1.1063		1.8191	1.8378	2.3944	3.5810	2.8205
H10	4.2938	4.4084	5.3609	3.9860	3.7687	4.5524	3.9356	1.1071	1.8191		1.8149	2.3365	2.8481	2.9213
H11	2.9689	3.2496	3.9728	2.3500	2.9757	4.0041	3.1613	1.1073	1.8378	1.8149		2.3961	2.8637	3.5826
S12	2.7431	2.8456	3.7274	3.0603	1.8026	2.3005	2.3695	1.7895	2.3944	2.3365	2.3961		1.4872	1.4838
O13	2.9782	2.4985	3.9871	3.3577	2.6565	2.9536	3.5580	2.6466	3.5810	2.8481	2.8637	1.4872		2.5908
O14	3.9734	4.1641	4.8029	4.3832	2.6625	2.7362	2.8657	2.6536	2.8205	2.9213	3.5826	1.4838	2.5908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.039	C1	C5	H7	115.129
C1	C5	S12	111.904	H2	C1	H3	108.944
H2	C1	H4	108.024	H2	C1	C5	109.307
H3	C1	H4	107.483	H3	C1	C5	111.048
H4	C1	C5	111.938	C5	S12	C8	103.579
C5	S12	O13	107.313	C5	S12	O14	107.830
H6	C5	H7	107.638	H6	C5	S12	101.634
H7	C5	S12	106.435	C8	S12	O13	107.387
C8	S12	O14	107.961	H9	C8	H10	110.536
H9	C8	H11	112.245	H9	C8	S12	109.273
H10	C8	H11	110.091	H10	C8	S12	105.087
H11	C8	S12	109.352	O13	S12	O14	121.390

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

using model chemistry: LSDA/cc-pVDZ

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	-0.171
2	H	0.101
3	H	0.084
4	H	0.075
5	C	-0.245
6	H	0.119
7	H	0.097
8	C	-0.260
9	H	0.111
10	H	0.132
11	H	0.106
12	S	0.633
13	O	-0.390
14	O	-0.392

	x	y	z	Total
	2.664	2.558	-2.197	4.297
CHELPG
AIM
ESP

	x	y	z
x	9.570	-0.266	0.171
y	-0.266	8.488	0.097
z	0.171	0.097	7.994

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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