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	hartrees
Energy at 0K	-667.731415
Energy at 298.15K	-667.741637
Nuclear repulsion energy	352.514601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3067	1.27
2	A	3186	3059	0.83
3	A	3159	3033	8.06
4	A	3141	3016	6.82
5	A	3132	3007	9.82
6	A	3083	2960	4.41
7	A	3080	2957	1.97
8	A	3064	2942	15.02
9	A	1503	1443	9.62
10	A	1497	1437	11.12
11	A	1453	1395	13.03
12	A	1450	1393	3.47
13	A	1444	1386	4.13
14	A	1413	1357	1.40
15	A	1347	1293	88.39
16	A	1340	1286	133.66
17	A	1301	1249	30.21
18	A	1259	1209	6.81
19	A	1142	1096	166.69
20	A	1090	1046	1.36
21	A	1060	1018	6.82
22	A	995	955	2.68
23	A	968	930	29.40
24	A	956	918	12.29
25	A	799	767	57.38
26	A	726	697	23.65
27	A	652	626	12.57
28	A	492	472	22.40
29	A	444	426	32.91
30	A	397	381	7.97
31	A	317	304	0.80
32	A	285	274	1.28
33	A	252	242	3.43
34	A	217	208	0.74
35	A	196	188	0.31
36	A	94	90	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	2.258	0.168	0.046
H2	2.248	-0.066	1.109
H3	3.206	-0.171	-0.374
H4	2.215	1.252	-0.070
C5	1.107	-0.522	-0.656
H6	1.164	-1.608	-0.568
H7	1.027	-0.276	-1.715
C8	-0.785	1.566	-0.320
H9	-0.806	1.690	-1.401
H10	-1.761	1.799	0.102
H11	-0.022	2.185	0.145
S12	-0.496	-0.155	0.077
O13	-0.360	-0.255	1.524
O14	-1.492	-0.944	-0.634

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0892	1.0905	1.0909	1.5142	2.1744	2.1943	3.3694	3.7150	4.3381	3.0461	2.7737	3.0369	3.9700
H2	1.0892		1.7693	1.7684	2.1507	2.5233	3.0847	3.7291	4.3256	4.5346	3.3388	2.9333	2.6477	4.2185
H3	1.0905	1.7693		1.7600	2.1468	2.5048	2.5614	4.3533	4.5405	5.3647	4.0298	3.7300	4.0412	4.7682
H4	1.0909	1.7684	1.7600		2.1719	3.0875	2.5405	3.0274	3.3308	4.0174	2.4335	3.0583	3.3832	4.3451
C5	1.5142	2.1507	2.1468	2.1719		1.0915	1.0907	2.8378	3.0178	3.7666	3.0403	1.8009	2.6416	2.6329
H6	2.1744	2.5233	2.5048	3.0875	1.0915		1.7639	3.7334	3.9311	4.5404	4.0379	2.2991	2.9209	2.7386
H7	2.1943	3.0847	2.5614	2.5405	1.0907	1.7639		2.9364	2.7061	3.9217	3.2583	2.3553	3.5242	2.8208
C8	3.3694	3.7291	4.3533	3.0274	2.8378	3.7334	2.9364		1.0876	1.0884	1.0874	1.7897	2.6269	2.6262
H9	3.7150	4.3256	4.5405	3.3308	3.0178	3.9311	2.7061	1.0876		1.7836	1.8028	2.3837	3.5408	2.8269
H10	4.3381	4.5346	5.3647	4.0174	3.7666	4.5404	3.9217	1.0884	1.7836		1.7819	2.3276	2.8644	2.8527
H11	3.0461	3.3388	4.0298	2.4335	3.0403	4.0379	3.2583	1.0874	1.8028	1.7819		2.3885	2.8236	3.5436
S12	2.7737	2.9333	3.7300	3.0583	1.8009	2.2991	2.3553	1.7897	2.3837	2.3276	2.3885		1.4572	1.4557
O13	3.0369	2.6477	4.0412	3.3832	2.6416	2.9209	3.5242	2.6269	3.5408	2.8644	2.8236	1.4572		2.5327
O14	3.9700	4.2185	4.7682	4.3451	2.6329	2.7386	2.8208	2.6262	2.8269	2.8527	3.5436	1.4557	2.5327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.097	C1	C5	H7	113.792
C1	C5	S12	113.302	H2	C1	H3	108.530
H2	C1	H4	108.419	H2	C1	C5	110.338
H3	C1	H4	107.572	H3	C1	C5	109.948
H4	C1	C5	111.929	C5	S12	C8	104.438
C5	S12	O13	107.880	C5	S12	O14	107.423
H6	C5	H7	107.863	H6	C5	S12	102.506
H7	C5	S12	106.483	C8	S12	O13	107.569
C8	S12	O14	107.590	H9	C8	H10	110.102
H9	C8	H11	111.967	H9	C8	S12	109.448
H10	C8	H11	109.964	H10	C8	S12	105.329
H11	C8	S12	109.819	O13	S12	O14	120.796

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

using model chemistry: B1B95/6-311G**

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	-0.353
2	H	0.171
3	H	0.143
4	H	0.130
5	C	-0.462
6	H	0.209
7	H	0.184
8	C	-0.506
9	H	0.174
10	H	0.201
11	H	0.176
12	S	0.910
13	O	-0.492
14	O	-0.487

	x	y	z	Total
	3.157	2.959	-2.335	4.917
CHELPG
AIM
ESP

	x	y	z
x	9.298	-0.179	0.067
y	-0.179	8.353	0.040
z	0.067	0.040	7.904

<r²>	190.347
(<r²>)^1/2	13.797

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

using model chemistry: B1B95/6-311G**

States and conformations

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