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	hartrees
Energy at 0K	-667.582255
Energy at 298.15K	-667.592359
Nuclear repulsion energy	350.148173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3068	1.37
2	A	3197	3064	0.81
3	A	3170	3038	6.90
4	A	3150	3019	7.64
5	A	3139	3009	8.45
6	A	3087	2958	4.05
7	A	3084	2956	1.92
8	A	3068	2941	15.78
9	A	1511	1448	8.43
10	A	1505	1442	9.59
11	A	1467	1406	10.53
12	A	1463	1402	3.95
13	A	1457	1397	4.07
14	A	1419	1360	2.19
15	A	1355	1299	35.25
16	A	1345	1289	156.33
17	A	1305	1251	35.76
18	A	1266	1213	7.76
19	A	1142	1095	146.37
20	A	1087	1042	2.23
21	A	1064	1020	7.83
22	A	998	956	3.31
23	A	973	932	30.16
24	A	965	925	11.33
25	A	801	768	55.80
26	A	728	698	27.02
27	A	649	622	13.71
28	A	493	472	19.50
29	A	438	420	28.17
30	A	396	380	7.70
31	A	309	296	1.04
32	A	280	268	1.46
33	A	224	214	2.01
34	A	205	197	1.07
35	A	195	187	0.09
36	A	86	83	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	2.281	0.171	0.047
H2	2.269	-0.034	1.120
H3	3.226	-0.195	-0.365
H4	2.256	1.255	-0.099
C5	1.119	-0.525	-0.641
H6	1.179	-1.614	-0.541
H7	1.046	-0.296	-1.709
C8	-0.790	1.575	-0.324
H9	-0.804	1.702	-1.408
H10	-1.771	1.813	0.091
H11	-0.028	2.199	0.143
S12	-0.501	-0.155	0.077
O13	-0.387	-0.259	1.537
O14	-1.490	-0.951	-0.657

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0924	1.0939	1.0941	1.5197	2.1785	2.1971	3.3975	3.7383	4.3730	3.0753	2.8011	3.0867	3.9974
H2	1.0924		1.7741	1.7744	2.1601	2.5380	3.0931	3.7464	4.3411	4.5606	3.3498	2.9620	2.6986	4.2581
H3	1.0939	1.7741		1.7646	2.1505	2.4968	2.5627	4.3891	4.5739	5.4051	4.0720	3.7532	4.0843	4.7856
H4	1.0941	1.7744	1.7646		2.1809	3.0961	2.5419	3.0714	3.3576	4.0704	2.4837	3.1012	3.4580	4.3833
C5	1.5197	2.1601	2.1505	2.1809		1.0950	1.0944	2.8559	3.0402	3.7895	3.0587	1.8105	2.6622	2.6440
H6	2.1785	2.5380	2.4968	3.0961	1.0950		1.7662	3.7542	3.9593	4.5665	4.0581	2.3097	2.9343	2.7532
H7	2.1971	3.0931	2.5627	2.5419	1.0944	1.7662		2.9647	2.7390	3.9532	3.2882	2.3673	3.5489	2.8232
C8	3.3975	3.7464	4.3891	3.0714	2.8559	3.7542	2.9647		1.0911	1.0917	1.0907	1.7987	2.6437	2.6420
H9	3.7383	4.3411	4.5739	3.3576	3.0402	3.9593	2.7390	1.0911		1.7876	1.8042	2.3965	3.5623	2.8413
H10	4.3730	4.5606	5.4051	4.0704	3.7895	4.5665	3.9532	1.0917	1.7876		1.7860	2.3426	2.8812	2.8776
H11	3.0753	3.3498	4.0720	2.4837	3.0587	4.0581	3.2882	1.0907	1.8042	1.7860		2.4017	2.8486	3.5642
S12	2.8011	2.9620	3.7532	3.1012	1.8105	2.3097	2.3673	1.7987	2.3965	2.3426	2.4017		1.4680	1.4673
O13	3.0867	2.6986	4.0843	3.4580	2.6622	2.9343	3.5489	2.6437	3.5623	2.8812	2.8486	1.4680		2.5513
O14	3.9974	4.2581	4.7856	4.3833	2.6440	2.7532	2.8232	2.6420	2.8413	2.8776	3.5642	1.4673	2.5513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.832	C1	C5	H7	113.385
C1	C5	S12	114.236	H2	C1	H3	108.478
H2	C1	H4	108.492	H2	C1	C5	110.511
H3	C1	H4	107.506	H3	C1	C5	109.665
H4	C1	C5	112.076	C5	S12	C8	104.611
C5	S12	O13	108.139	C5	S12	O14	107.077
H6	C5	H7	107.551	H6	C5	S12	102.496
H7	C5	S12	106.547	C8	S12	O13	107.625
C8	S12	O14	107.552	H9	C8	H10	109.967
H9	C8	H11	111.569	H9	C8	S12	109.609
H10	C8	H11	109.844	H10	C8	S12	105.666
H11	C8	S12	110.018	O13	S12	O14	120.730

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

using model chemistry: B3PW91/6-31G**

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	-0.410
2	H	0.181
3	H	0.152
4	H	0.140
5	C	-0.452
6	H	0.203
7	H	0.177
8	C	-0.587
9	H	0.181
10	H	0.207
11	H	0.181
12	S	1.106
13	O	-0.542
14	O	-0.538

	x	y	z	Total
	3.055	2.834	-2.172	4.699
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>	192.355
(<r²>)^1/2	13.869

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

using model chemistry: B3PW91/6-31G**

States and conformations

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