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	hartrees
Energy at 0K	-667.226272
Energy at 298.15K	-667.236145
Nuclear repulsion energy	346.833255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3086	1.11
2	A	3128	3085	1.41
3	A	3097	3055	7.08
4	A	3078	3036	8.47
5	A	3067	3025	6.74
6	A	3015	2974	2.82
7	A	3014	2973	4.30
8	A	2999	2957	15.10
9	A	1467	1447	7.69
10	A	1461	1441	9.12
11	A	1423	1404	8.61
12	A	1420	1400	4.74
13	A	1414	1394	3.27
14	A	1372	1353	2.34
15	A	1299	1282	43.24
16	A	1291	1273	120.21
17	A	1250	1233	29.13
18	A	1225	1208	8.17
19	A	1095	1080	127.07
20	A	1055	1041	1.74
21	A	1023	1009	8.07
22	A	965	952	2.09
23	A	935	923	30.66
24	A	927	914	7.30
25	A	771	761	45.69
26	A	691	681	37.12
27	A	610	602	14.17
28	A	470	463	14.50
29	A	415	410	20.32
30	A	377	372	7.09
31	A	295	291	0.99
32	A	270	266	1.15
33	A	219	216	1.99
34	A	199	196	0.91
35	A	188	186	0.12
36	A	84	83	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	2.293	0.164	0.047
H2	2.274	-0.058	1.124
H3	3.248	-0.197	-0.367
H4	2.266	1.257	-0.085
C5	1.130	-0.525	-0.658
H6	1.185	-1.623	-0.572
H7	1.051	-0.276	-1.728
C8	-0.787	1.594	-0.323
H9	-0.811	1.720	-1.414
H10	-1.767	1.842	0.108
H11	-0.006	2.213	0.139
S12	-0.507	-0.157	0.079
O13	-0.381	-0.265	1.556
O14	-1.512	-0.955	-0.665

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1001	1.1015	1.1017	1.5245	2.1918	2.2104	3.4165	3.7667	4.3941	3.0810	2.8181	3.1003	4.0299
H2	1.1001		1.7867	1.7863	2.1684	2.5522	3.1110	3.7675	4.3721	4.5797	3.3651	2.9718	2.6977	4.2827
H3	1.1015	1.7867		1.7771	2.1630	2.5165	2.5856	4.4153	4.6089	5.4349	4.0805	3.7812	4.1076	4.8295
H4	1.1017	1.7863	1.7771		2.1903	3.1151	2.5550	3.0816	3.3837	4.0805	2.4751	3.1171	3.4666	4.4172
C5	1.5245	2.1684	2.1630	2.1903		1.1025	1.1020	2.8776	3.0622	3.8191	3.0694	1.8321	2.6925	2.6769
H6	2.1918	2.5522	2.5165	3.1151	1.1025		1.7805	3.7819	3.9829	4.6028	4.0789	2.3311	2.9705	2.7799
H7	2.2104	3.1110	2.5856	2.5550	1.1020	1.7805		2.9751	2.7469	3.9749	3.2855	2.3890	3.5825	2.8570
C8	3.4165	3.7675	4.4153	3.0816	2.8776	3.7819	2.9751		1.0985	1.0988	1.0984	1.8186	2.6739	2.6727
H9	3.7667	4.3721	4.6089	3.3837	3.0622	3.9829	2.7469	1.0985		1.8018	1.8170	2.4174	3.5973	2.8651
H10	4.3941	4.5797	5.4349	4.0805	3.8191	4.6028	3.9749	1.0988	1.8018		1.8003	2.3638	2.9081	2.9139
H11	3.0810	3.3651	4.0805	2.4751	3.0694	4.0789	3.2855	1.0984	1.8170	1.8003		2.4229	2.8789	3.5991
S12	2.8181	2.9718	3.7812	3.1171	1.8321	2.3311	2.3890	1.8186	2.4174	2.3638	2.4229		1.4855	1.4844
O13	3.1003	2.6977	4.1076	3.4666	2.6925	2.9705	3.5825	2.6739	3.5973	2.9081	2.8789	1.4855		2.5862
O14	4.0299	4.2827	4.8295	4.4172	2.6769	2.7799	2.8570	2.6727	2.8651	2.9139	3.5991	1.4844	2.5862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.099	C1	C5	H7	113.644
C1	C5	S12	113.876	H2	C1	H3	108.499
H2	C1	H4	108.439	H2	C1	C5	110.376
H3	C1	H4	107.526	H3	C1	C5	109.868
H4	C1	C5	112.025	C5	S12	C8	104.039
C5	S12	O13	108.048	C5	S12	O14	107.172
H6	C5	H7	107.733	H6	C5	S12	102.319
H7	C5	S12	106.338	C8	S12	O13	107.621
C8	S12	O14	107.602	H9	C8	H10	110.168
H9	C8	H11	111.596	H9	C8	S12	109.439
H10	C8	H11	110.040	H10	C8	S12	105.573
H11	C8	S12	109.847	O13	S12	O14	121.104

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

using model chemistry: PBEPBE/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	-0.383
2	H	0.170
3	H	0.141
4	H	0.132
5	C	-0.415
6	H	0.189
7	H	0.164
8	C	-0.548
9	H	0.171
10	H	0.196
11	H	0.171
12	S	0.990
13	O	-0.492
14	O	-0.487

	x	y	z	Total
	2.904	2.693	-2.061	4.465
CHELPG
AIM
ESP

	x	y	z
x	9.311	-0.201	0.076
y	-0.201	8.208	0.037
z	0.076	0.037	7.829

<r²>	195.166
(<r²>)^1/2	13.970

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

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

States and conformations

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