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	hartrees
Energy at 0K	-667.461535
Energy at 298.15K	-667.471686
HF Energy	-667.461535
Nuclear repulsion energy	353.160327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3065	0.94
2	A	3180	3057	0.91
3	A	3153	3030	6.77
4	A	3134	3012	6.69
5	A	3124	3002	7.84
6	A	3077	2957	2.56
7	A	3076	2956	3.52
8	A	3060	2941	14.64
9	A	1498	1440	7.87
10	A	1493	1435	9.04
11	A	1453	1396	6.81
12	A	1448	1392	3.18
13	A	1443	1387	3.81
14	A	1410	1355	1.81
15	A	1359	1306	204.89
16	A	1333	1281	29.60
17	A	1300	1250	14.25
18	A	1261	1212	5.61
19	A	1163	1118	144.00
20	A	1086	1044	2.38
21	A	1060	1019	3.07
22	A	995	956	2.08
23	A	960	923	39.44
24	A	952	915	6.04
25	A	798	767	57.44
26	A	728	700	18.24
27	A	659	633	13.76
28	A	499	480	20.34
29	A	444	427	30.32
30	A	400	384	5.79
31	A	313	301	0.68
32	A	279	268	1.68
33	A	222	213	1.88
34	A	206	198	0.98
35	A	190	183	0.09
36	A	85	82	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	2.264	0.160	0.054
H2	2.251	-0.044	1.124
H3	3.203	-0.208	-0.360
H4	2.238	1.240	-0.094
C5	1.101	-0.532	-0.632
H6	1.153	-1.616	-0.521
H7	1.038	-0.307	-1.698
C8	-0.745	1.573	-0.296
H9	-0.725	1.724	-1.373
H10	-1.734	1.809	0.096
H11	0.008	2.174	0.209
S12	-0.500	-0.152	0.072
O13	-0.408	-0.289	1.510
O14	-1.487	-0.905	-0.671

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0890	1.0906	1.0907	1.5166	2.1726	2.1885	3.3426	3.6630	4.3241	3.0272	2.7807	3.0750	3.9652
H2	1.0890		1.7702	1.7700	2.1544	2.5263	3.0824	3.6888	4.2684	4.5128	3.2839	2.9467	2.6975	4.2344
H3	1.0906	1.7702		1.7610	2.1440	2.4925	2.5473	4.3322	4.4939	5.3524	4.0253	3.7281	4.0666	4.7513
H4	1.0907	1.7700	1.7610		2.1727	3.0855	2.5312	3.0084	3.2634	4.0164	2.4357	3.0754	3.4509	4.3364
C5	1.5166	2.1544	2.1440	2.1727		1.0917	1.0910	2.8200	2.9958	3.7476	3.0363	1.7894	2.6308	2.6148
H6	2.1726	2.5263	2.4925	3.0855	1.0917		1.7641	3.7184	3.9261	4.5216	4.0257	2.2862	2.8843	2.7377
H7	2.1885	3.0824	2.5473	2.5312	1.0910	1.7641		2.9466	2.7097	3.9216	3.2941	2.3494	3.5182	2.7901
C8	3.3426	3.6888	4.3322	3.0084	2.8200	3.7184	2.9466		1.0884	1.0889	1.0880	1.7804	2.6155	2.6134
H9	3.6630	4.2684	4.4939	3.2634	2.9958	3.9261	2.7097	1.0884		1.7842	1.8010	2.3788	3.5308	2.8259
H10	4.3241	4.5128	5.3524	4.0164	3.7476	4.5216	3.9216	1.0889	1.7842		1.7834	2.3167	2.8562	2.8309
H11	3.0272	3.2839	4.0253	2.4357	3.0363	4.0257	3.2941	1.0880	1.8010	1.7834		2.3841	2.8161	3.5336
S12	2.7807	2.9467	3.7281	3.0754	1.7894	2.2862	2.3494	1.7804	2.3788	2.3167	2.3841		1.4473	1.4468
O13	3.0750	2.6975	4.0666	3.4509	2.6308	2.8843	3.5182	2.6155	3.5308	2.8562	2.8161	1.4473		2.5096
O14	3.9652	4.2344	4.7513	4.3364	2.6148	2.7377	2.7901	2.6134	2.8259	2.8309	3.5336	1.4468	2.5096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.769	C1	C5	H7	113.119
C1	C5	S12	114.264	H2	C1	H3	108.615
H2	C1	H4	108.588	H2	C1	C5	110.478
H3	C1	H4	107.666	H3	C1	C5	109.554
H4	C1	C5	111.844	C5	S12	C8	104.361
C5	S12	O13	108.281	C5	S12	O14	107.328
H6	C5	H7	107.838	H6	C5	S12	102.311
H7	C5	S12	106.783	C8	S12	O13	107.809
C8	S12	O14	107.706	H9	C8	H10	110.061
H9	C8	H11	111.686	H9	C8	S12	109.665
H10	C8	H11	110.020	H10	C8	S12	105.124
H11	C8	S12	110.082	O13	S12	O14	120.260

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

using model chemistry: HSEh1PBE/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	-0.308
2	H	0.130
3	H	0.113
4	H	0.099
5	C	-0.223
6	H	0.128
7	H	0.119
8	C	-0.311
9	H	0.117
10	H	0.136
11	H	0.117
12	S	0.798
13	O	-0.459
14	O	-0.455

	x	y	z	Total
	3.067	2.778	-2.092	4.637
CHELPG
AIM
ESP

	x	y	z
x	9.827	-0.220	0.090
y	-0.220	8.834	0.059
z	0.090	0.059	8.302

<r²>	189.810
(<r²>)^1/2	13.777

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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