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	hartrees
Energy at 0K	-667.744418
Energy at 298.15K	-667.754434
HF Energy	-667.744418
Nuclear repulsion energy	351.752250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3074	3.31
2	A	3109	3069	1.95
3	A	3080	3040	12.88
4	A	3058	3019	9.36
5	A	3048	3009	11.42
6	A	3008	2969	2.04
7	A	3003	2964	6.40
8	A	2990	2951	21.46
9	A	1477	1458	6.01
10	A	1472	1453	7.48
11	A	1434	1416	6.32
12	A	1431	1413	2.87
13	A	1422	1404	2.93
14	A	1385	1367	1.40
15	A	1315	1298	174.64
16	A	1307	1290	36.29
17	A	1267	1250	21.07
18	A	1238	1222	7.49
19	A	1123	1108	143.06
20	A	1051	1037	0.81
21	A	1037	1024	5.66
22	A	966	954	2.36
23	A	941	928	25.50
24	A	935	923	5.98
25	A	775	765	41.39
26	A	696	687	33.25
27	A	616	608	13.75
28	A	485	479	15.40
29	A	433	428	22.00
30	A	389	384	4.38
31	A	310	306	0.64
32	A	277	273	1.56
33	A	222	220	1.61
34	A	208	205	0.69
35	A	194	191	0.15
36	A	78	77	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.276	0.159	0.058
H2	2.260	-0.028	1.135
H3	3.224	-0.213	-0.343
H4	2.248	1.239	-0.108
C5	1.114	-0.549	-0.627
H6	1.164	-1.636	-0.506
H7	1.045	-0.332	-1.697
C8	-0.729	1.592	-0.293
H9	-0.686	1.741	-1.373
H10	-1.721	1.845	0.087
H11	0.033	2.174	0.227
S12	-0.507	-0.154	0.072
O13	-0.430	-0.300	1.514
O14	-1.498	-0.893	-0.689

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0921	1.0943	1.0938	1.5240	2.1855	2.2000	3.3482	3.6510	4.3381	3.0200	2.8008	3.1072	3.9888
H2	1.0921		1.7741	1.7744	2.1656	2.5455	3.0966	3.6871	4.2538	4.5220	3.2602	2.9667	2.7305	4.2657
H3	1.0943	1.7741		1.7657	2.1554	2.5087	2.5683	4.3459	4.4909	5.3729	4.0251	3.7543	4.1001	4.7832
H4	1.0938	1.7744	1.7657		2.1805	3.0986	2.5382	3.0034	3.2343	4.0192	2.4268	3.0923	3.4889	4.3493
C5	1.5240	2.1656	2.1554	2.1805		1.0949	1.0940	2.8449	3.0070	3.7782	3.0514	1.8089	2.6521	2.6353
H6	2.1855	2.5455	2.5087	3.0986	1.0949		1.7707	3.7486	3.9475	4.5597	4.0412	2.3074	2.9002	2.7704
H7	2.2000	3.0966	2.5683	2.5382	1.0940	1.7707		2.9699	2.7202	3.9455	3.3168	2.3599	3.5344	2.7927
C8	3.3482	3.6871	4.3459	3.0034	2.8449	3.7486	2.9699		1.0909	1.0914	1.0903	1.7974	2.6332	2.6312
H9	3.6510	4.2538	4.4909	3.2343	3.0070	3.9475	2.7202	1.0909		1.7917	1.8060	2.3895	3.5447	2.8400
H10	4.3381	4.5220	5.3729	4.0192	3.7782	4.5597	3.9455	1.0914	1.7917		1.7901	2.3382	2.8812	2.8537
H11	3.0200	3.2602	4.0251	2.4268	3.0514	4.0412	3.3168	1.0903	1.8060	1.7901		2.3945	2.8269	3.5477
S12	2.8008	2.9667	3.7543	3.0923	1.8089	2.3074	2.3599	1.7974	2.3895	2.3382	2.3945		1.4520	1.4514
O13	3.1072	2.7305	4.1001	3.4889	2.6521	2.9002	3.5344	2.6332	3.5447	2.8812	2.8269	1.4520		2.5190
O14	3.9888	4.2657	4.7832	4.3493	2.6353	2.7704	2.7927	2.6312	2.8400	2.8537	3.5477	1.4514	2.5190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.050	C1	C5	H7	113.284
C1	C5	S12	114.172	H2	C1	H3	108.527
H2	C1	H4	108.493	H2	C1	C5	110.617
H3	C1	H4	107.578	H3	C1	C5	109.695
H4	C1	C5	111.824	C5	S12	C8	104.565
C5	S12	O13	108.410	C5	S12	O14	107.447
H6	C5	H7	107.838	H6	C5	S12	102.589
H7	C5	S12	106.127	C8	S12	O13	107.602
C8	S12	O14	107.531	H9	C8	H10	110.322
H9	C8	H11	111.781	H9	C8	S12	109.174
H10	C8	H11	110.155	H10	C8	S12	105.606
H11	C8	S12	109.612	O13	S12	O14	120.227

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.257
2	H	0.154
3	H	0.129
4	H	0.135
5	C	-0.237
6	H	0.135
7	H	0.152
8	C	-0.299
9	H	0.158
10	H	0.147
11	H	0.158
12	S	0.558
13	O	-0.438
14	O	-0.496

	x	y	z	Total
	3.101	2.682	-1.949	4.539
CHELPG
AIM
ESP

	x	y	z
x	10.916	-0.171	0.070
y	-0.171	9.860	0.036
z	0.070	0.036	9.232

<r²>	191.509
(<r²>)^1/2	13.839

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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