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	hartrees
Energy at 0K	-667.706981
Energy at 298.15K	-667.716969
Nuclear repulsion energy	348.864541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3078	0.80
2	A	3207	3073	0.78
3	A	3176	3044	6.74
4	A	3160	3028	2.49
5	A	3148	3017	11.94
6	A	3096	2967	3.87
7	A	3085	2956	1.94
8	A	3072	2944	15.43
9	A	1479	1418	6.48
10	A	1476	1414	8.69
11	A	1436	1376	8.70
12	A	1428	1368	2.87
13	A	1423	1364	4.81
14	A	1393	1335	2.61
15	A	1310	1255	20.84
16	A	1289	1235	57.04
17	A	1265	1213	131.32
18	A	1243	1191	35.88
19	A	1102	1056	131.86
20	A	1087	1042	1.96
21	A	1045	1001	14.20
22	A	986	945	3.17
23	A	949	909	31.84
24	A	936	897	1.11
25	A	785	752	42.54
26	A	718	688	16.89
27	A	642	615	9.42
28	A	470	450	18.44
29	A	426	408	31.43
30	A	384	368	7.93
31	A	302	289	0.95
32	A	272	261	1.63
33	A	217	208	2.30
34	A	201	193	0.65
35	A	176	169	0.18
36	A	81	78	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.275	0.165	0.040
H2	2.249	0.019	1.125
H3	3.223	-0.231	-0.342
H4	2.257	1.240	-0.172
C5	1.121	-0.563	-0.622
H6	1.165	-1.647	-0.463
H7	1.040	-0.378	-1.700
C8	-0.755	1.584	-0.340
H9	-0.726	1.697	-1.427
H10	-1.750	1.822	0.046
H11	0.005	2.190	0.162
S12	-0.498	-0.147	0.075
O13	-0.405	-0.245	1.554
O14	-1.512	-0.940	-0.665

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0949	1.0965	1.0964	1.5163	2.1832	2.2013	3.3667	3.6745	4.3528	3.0443	2.7903	3.1052	4.0069
H2	1.0949		1.7785	1.7815	2.1595	2.5440	3.0981	3.6898	4.2634	4.5177	3.2675	2.9455	2.7016	4.2740
H3	1.0965	1.7785		1.7688	2.1469	2.5009	2.5754	4.3724	4.5266	5.3947	4.0587	3.7454	4.0940	4.7987
H4	1.0964	1.7815	1.7688		2.1779	3.1004	2.5363	3.0354	3.2679	4.0548	2.4665	3.0939	3.5031	4.3816
C5	1.5163	2.1595	2.1469	2.1779		1.0969	1.0963	2.8641	3.0267	3.7915	3.0716	1.8107	2.6769	2.6598
H6	2.1832	2.5440	2.5009	3.1004	1.0969		1.7764	3.7601	3.9603	4.5600	4.0568	2.3036	2.9157	2.7762
H7	2.2013	3.0981	2.5754	2.5363	1.0963	1.7764		2.9863	2.7377	3.9588	3.3359	2.3595	3.5629	2.8104
C8	3.3667	3.6898	4.3724	3.0354	2.8641	3.7601	2.9863		1.0937	1.0940	1.0932	1.7977	2.6558	2.6549
H9	3.6745	4.2634	4.5266	3.2679	3.0267	3.9603	2.7377	1.0937		1.7986	1.8168	2.3885	3.5722	2.8549
H10	4.3528	4.5177	5.3947	4.0548	3.7915	4.5600	3.9588	1.0940	1.7986		1.7969	2.3334	2.8909	2.8621
H11	3.0443	3.2675	4.0587	2.4665	3.0716	4.0568	3.3359	1.0932	1.8168	1.7969		2.3915	2.8348	3.5748
S12	2.7903	2.9455	3.7454	3.0939	1.8107	2.3036	2.3595	1.7977	2.3885	2.3334	2.3915		1.4856	1.4849
O13	3.1052	2.7016	4.0940	3.5031	2.6769	2.9157	3.5629	2.6558	3.5722	2.8909	2.8348	1.4856		2.5753
O14	4.0069	4.2740	4.7987	4.3816	2.6598	2.7762	2.8104	2.6549	2.8549	2.8621	3.5748	1.4849	2.5753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.332	C1	C5	H7	113.863
C1	C5	S12	113.706	H2	C1	H3	108.496
H2	C1	H4	108.771	H2	C1	C5	110.552
H3	C1	H4	107.526	H3	C1	C5	109.456
H4	C1	C5	111.934	C5	S12	C8	105.070
C5	S12	O13	108.198	C5	S12	O14	107.212
H6	C5	H7	108.183	H6	C5	S12	101.980
H7	C5	S12	105.888	C8	S12	O13	107.593
C8	S12	O14	107.577	H9	C8	H10	110.602
H9	C8	H11	112.354	H9	C8	S12	108.949
H10	C8	H11	110.481	H10	C8	S12	104.978
H11	C8	S12	109.193	O13	S12	O14	120.221

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

using model chemistry: mPW1PW91/aug-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	0.471
2	H	-0.072
3	H	-0.120
4	H	-0.149
5	C	0.171
6	H	-0.106
7	H	-0.156
8	C	0.161
9	H	-0.046
10	H	-0.034
11	H	-0.026
12	S	1.796
13	O	-0.954
14	O	-0.938

	x	y	z	Total
	3.392	2.941	-2.299	5.044
CHELPG
AIM
ESP

	x	y	z
x	10.726	-0.135	0.100
y	-0.135	9.687	0.044
z	0.100	0.044	9.182

<r²>	193.283
(<r²>)^1/2	13.903

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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