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	hartrees
Energy at 0K	-667.891532
Energy at 298.15K	-667.901512
HF Energy	-667.891532
Nuclear repulsion energy	350.737538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3061	2.73
2	A	3155	3055	1.36
3	A	3127	3027	11.54
4	A	3108	3009	5.49
5	A	3096	2998	14.21
6	A	3056	2959	3.90
7	A	3054	2957	3.13
8	A	3038	2942	18.50
9	A	1514	1466	5.47
10	A	1508	1461	7.76
11	A	1470	1423	6.93
12	A	1466	1420	2.68
13	A	1459	1413	2.66
14	A	1418	1373	1.11
15	A	1336	1294	26.69
16	A	1326	1284	151.97
17	A	1289	1248	35.31
18	A	1263	1223	7.92
19	A	1133	1097	141.75
20	A	1072	1038	0.91
21	A	1052	1019	7.02
22	A	980	949	2.83
23	A	955	925	27.25
24	A	948	918	8.34
25	A	782	757	44.38
26	A	704	682	29.57
27	A	625	605	13.19
28	A	481	465	17.94
29	A	427	413	27.08
30	A	383	371	5.94
31	A	299	289	0.62
32	A	268	260	1.39
33	A	212	205	1.75
34	A	194	188	1.01
35	A	182	176	0.07
36	A	82	79	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	2.281	0.165	0.055
H2	2.271	-0.043	1.125
H3	3.221	-0.201	-0.363
H4	2.253	1.247	-0.089
C5	1.111	-0.528	-0.635
H6	1.167	-1.614	-0.527
H7	1.050	-0.301	-1.701
C8	-0.762	1.580	-0.297
H9	-0.741	1.734	-1.375
H10	-1.752	1.810	0.094
H11	-0.012	2.187	0.208
S12	-0.503	-0.154	0.073
O13	-0.410	-0.291	1.516
O14	-1.489	-0.915	-0.675

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0896	1.0917	1.0915	1.5255	2.1784	2.1949	3.3738	3.6932	4.3557	3.0610	2.8026	3.0959	3.9894
H2	1.0896		1.7718	1.7715	2.1627	2.5323	3.0889	3.7217	4.2986	4.5476	3.3208	2.9688	2.7206	4.2587
H3	1.0917	1.7718		1.7629	2.1521	2.4976	2.5518	4.3628	4.5238	5.3833	4.0596	3.7493	4.0889	4.7737
H4	1.0915	1.7715	1.7629		2.1805	3.0910	2.5382	3.0402	3.2950	4.0487	2.4706	3.0963	3.4693	4.3614
C5	1.5255	2.1627	2.1521	2.1805		1.0920	1.0916	2.8401	3.0160	3.7679	3.0572	1.8016	2.6452	2.6290
H6	2.1784	2.5323	2.4976	3.0910	1.0920		1.7646	3.7380	3.9455	4.5421	4.0469	2.2976	2.9002	2.7508
H7	2.1949	3.0889	2.5518	2.5382	1.0916	1.7646		2.9653	2.7308	3.9411	3.3113	2.3621	3.5330	2.8065
C8	3.3738	3.7217	4.3628	3.0402	2.8401	3.7380	2.9653		1.0891	1.0894	1.0886	1.7920	2.6291	2.6260
H9	3.6932	4.2986	4.5238	3.2950	3.0160	3.9455	2.7308	1.0891		1.7846	1.8005	2.3911	3.5452	2.8396
H10	4.3557	4.5476	5.3833	4.0487	3.7679	4.5421	3.9411	1.0894	1.7846		1.7839	2.3281	2.8705	2.8436
H11	3.0610	3.3208	4.0596	2.4706	3.0572	4.0469	3.3113	1.0886	1.8005	1.7839		2.3964	2.8308	3.5473
S12	2.8026	2.9688	3.7493	3.0963	1.8016	2.2976	2.3621	1.7920	2.3911	2.3281	2.3964		1.4530	1.4525
O13	3.0959	2.7206	4.0889	3.4693	2.6452	2.9002	3.5330	2.6291	3.5452	2.8705	2.8308	1.4530		2.5210
O14	3.9894	4.2587	4.7737	4.3614	2.6290	2.7508	2.8065	2.6260	2.8396	2.8436	3.5473	1.4525	2.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.579	C1	C5	H7	112.953
C1	C5	S12	114.521	H2	C1	H3	108.641
H2	C1	H4	108.626	H2	C1	C5	110.472
H3	C1	H4	107.710	H3	C1	C5	109.511
H4	C1	C5	111.790	C5	S12	C8	104.428
C5	S12	O13	108.257	C5	S12	O14	107.297
H6	C5	H7	107.826	H6	C5	S12	102.337
H7	C5	S12	106.885	C8	S12	O13	107.772
C8	S12	O14	107.610	H9	C8	H10	110.012
H9	C8	H11	111.542	H9	C8	S12	109.762
H10	C8	H11	109.978	H10	C8	S12	105.173
H11	C8	S12	110.184	O13	S12	O14	120.378

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.236
2	H	0.108
3	H	0.087
4	H	0.077
5	C	-0.158
6	H	0.101
7	H	0.090
8	C	-0.236
9	H	0.094
10	H	0.113
11	H	0.096
12	S	0.777
13	O	-0.458
14	O	-0.455

	x	y	z	Total
	2.981	2.749	-2.067	4.551
CHELPG
AIM
ESP

	x	y	z
x	10.094	-0.232	0.095
y	-0.232	9.018	0.062
z	0.095	0.062	8.469

<r²>	192.180
(<r²>)^1/2	13.863

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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