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	hartrees
Energy at 0K	-667.888472
Energy at 298.15K	-667.898508
HF Energy	-667.888472
Nuclear repulsion energy	350.526361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3060	1.37
2	A	3154	3052	0.96
3	A	3125	3023	8.42
4	A	3106	3005	2.40
5	A	3095	2994	13.33
6	A	3060	2961	1.25
7	A	3058	2959	4.56
8	A	3042	2943	16.02
9	A	1504	1455	6.41
10	A	1499	1450	8.08
11	A	1462	1414	8.73
12	A	1457	1410	3.00
13	A	1452	1405	2.93
14	A	1418	1372	1.92
15	A	1338	1295	16.81
16	A	1317	1274	110.39
17	A	1291	1249	107.53
18	A	1264	1223	17.87
19	A	1127	1091	148.58
20	A	1075	1040	0.62
21	A	1059	1024	12.08
22	A	985	953	3.33
23	A	962	930	24.95
24	A	957	925	5.94
25	A	790	764	40.28
26	A	709	686	31.46
27	A	626	605	12.69
28	A	486	470	18.78
29	A	436	422	28.37
30	A	389	376	6.32
31	A	309	299	0.67
32	A	275	266	1.69
33	A	209	202	1.43
34	A	200	194	1.19
35	A	181	175	0.15
36	A	83	80	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	2.288	0.173	0.058
H2	2.285	-0.033	1.126
H3	3.226	-0.192	-0.361
H4	2.261	1.252	-0.087
C5	1.119	-0.525	-0.629
H6	1.180	-1.609	-0.522
H7	1.059	-0.301	-1.694
C8	-0.776	1.579	-0.296
H9	-0.752	1.736	-1.372
H10	-1.768	1.803	0.089
H11	-0.035	2.191	0.212
S12	-0.502	-0.155	0.070
O13	-0.421	-0.295	1.514
O14	-1.482	-0.922	-0.678

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0879	1.0899	1.0897	1.5250	2.1762	2.1916	3.3898	3.7055	4.3716	3.0817	2.8091	3.1104	3.9938
H2	1.0879		1.7673	1.7679	2.1640	2.5336	3.0866	3.7402	4.3118	4.5685	3.3416	2.9825	2.7455	4.2699
H3	1.0899	1.7673		1.7583	2.1498	2.4933	2.5459	4.3764	4.5344	5.3964	4.0795	3.7528	4.1014	4.7742
H4	1.0897	1.7679	1.7583		2.1806	3.0886	2.5368	3.0609	3.3106	4.0700	2.4985	3.1040	3.4853	4.3679
C5	1.5250	2.1640	2.1498	2.1806		1.0906	1.0897	2.8511	3.0271	3.7776	3.0689	1.8038	2.6485	2.6311
H6	2.1762	2.5336	2.4933	3.0886	1.0906		1.7602	3.7470	3.9549	4.5503	4.0566	2.3011	2.9037	2.7537
H7	2.1916	3.0866	2.5459	2.5368	1.0897	1.7602		2.9759	2.7445	3.9497	3.3228	2.3604	3.5325	2.8060
C8	3.3898	3.7402	4.3764	3.0609	2.8511	3.7470	2.9759		1.0873	1.0879	1.0867	1.7932	2.6299	2.6266
H9	3.7055	4.3118	4.5344	3.3106	3.0271	3.9549	2.7445	1.0873		1.7811	1.7972	2.3907	3.5442	2.8415
H10	4.3716	4.5685	5.3964	4.0700	3.7776	4.5503	3.9497	1.0879	1.7811		1.7801	2.3313	2.8717	2.8450
H11	3.0817	3.3416	4.0795	2.4985	3.0689	4.0566	3.3228	1.0867	1.7972	1.7801		2.3961	2.8333	3.5461
S12	2.8091	2.9825	3.7528	3.1040	1.8038	2.3011	2.3604	1.7932	2.3907	2.3313	2.3961		1.4525	1.4521
O13	3.1104	2.7455	4.1014	3.4853	2.6485	2.9037	3.5325	2.6299	3.5442	2.8717	2.8333	1.4525		2.5143
O14	3.9938	4.2699	4.7742	4.3679	2.6311	2.7537	2.8060	2.6266	2.8415	2.8450	3.5461	1.4521	2.5143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.532	C1	C5	H7	112.837
C1	C5	S12	114.844	H2	C1	H3	108.485
H2	C1	H4	108.558	H2	C1	C5	110.716
H3	C1	H4	107.558	H3	C1	C5	109.468
H4	C1	C5	111.944	C5	S12	C8	104.865
C5	S12	O13	108.367	C5	S12	O14	107.332
H6	C5	H7	107.671	H6	C5	S12	102.510
H7	C5	S12	106.705	C8	S12	O13	107.786
C8	S12	O14	107.603	H9	C8	H10	109.931
H9	C8	H11	111.518	H9	C8	S12	109.749
H10	C8	H11	109.886	H10	C8	S12	105.397
H11	C8	S12	110.183	O13	S12	O14	119.915

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

using model chemistry: B3LYPultrafine/aug-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	-0.668
2	H	0.206
3	H	0.186
4	H	0.228
5	C	-0.351
6	H	0.147
7	H	0.173
8	C	-0.809
9	H	0.199
10	H	0.195
11	H	0.218
12	S	2.292
13	O	-1.014
14	O	-1.002

	x	y	z	Total
	3.222	2.931	-2.152	4.859
CHELPG
AIM
ESP

	x	y	z
x	10.776	-0.189	0.069
y	-0.189	9.737	0.041
z	0.069	0.041	9.148

<r²>	193.205
(<r²>)^1/2	13.900

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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