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	hartrees
Energy at 0K	-667.766692
Energy at 298.15K	-667.776444
Nuclear repulsion energy	345.850041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3080	3.02
2	A	3084	3075	1.52
3	A	3051	3042	12.48
4	A	3032	3023	2.12
5	A	3019	3010	16.12
6	A	2990	2981	1.60
7	A	2987	2978	5.81
8	A	2970	2961	18.60
9	A	1470	1465	5.39
10	A	1464	1459	8.02
11	A	1427	1422	7.56
12	A	1422	1418	3.03
13	A	1418	1413	2.46
14	A	1382	1378	2.02
15	A	1289	1285	11.29
16	A	1266	1262	65.04
17	A	1240	1236	67.33
18	A	1225	1221	51.45
19	A	1076	1073	117.90
20	A	1038	1035	1.38
21	A	1018	1015	20.16
22	A	949	946	2.27
23	A	928	925	24.10
24	A	920	918	3.74
25	A	764	762	31.18
26	A	656	654	50.14
27	A	571	569	15.85
28	A	459	458	13.73
29	A	411	409	21.08
30	A	365	364	5.48
31	A	293	292	0.70
32	A	264	263	1.26
33	A	206	205	1.42
34	A	191	191	1.02
35	A	166	165	0.18
36	A	79	79	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.319	0.181	0.061
H2	2.308	-0.047	1.131
H3	3.270	-0.171	-0.357
H4	2.288	1.270	-0.062
C5	1.157	-0.512	-0.654
H6	1.212	-1.604	-0.573
H7	1.078	-0.251	-1.715
C8	-0.821	1.605	-0.309
H9	-0.814	1.741	-1.393
H10	-1.815	1.812	0.097
H11	-0.069	2.225	0.186
S12	-0.509	-0.162	0.075
O13	-0.412	-0.292	1.546
O14	-1.493	-0.962	-0.684

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0945	1.0971	1.0963	1.5301	2.1937	2.2094	3.4673	3.7895	4.4440	3.1458	2.8491	3.1442	4.0491
H2	1.0945		1.7768	1.7780	2.1741	2.5551	3.1076	3.8204	4.3951	4.6397	3.4219	3.0111	2.7624	4.3108
H3	1.0971	1.7768		1.7687	2.1610	2.5167	2.5798	4.4600	4.6265	5.4768	4.1458	3.8042	4.1466	4.8397
H4	1.0963	1.7780	1.7687		2.1917	3.1107	2.5515	3.1365	3.4079	4.1415	2.5556	3.1456	3.5093	4.4346
C5	1.5301	2.1741	2.1610	2.1917		1.0964	1.0958	2.9171	3.0826	3.8463	3.1138	1.8520	2.7103	2.6882
H6	2.1937	2.5551	2.5167	3.1107	1.0964		1.7750	3.8077	3.9951	4.6132	4.1080	2.3375	2.9747	2.7830
H7	2.2094	3.1076	2.5798	2.5515	1.0958	1.7750		3.0045	2.7656	3.9886	3.3257	2.3944	3.5851	2.8598
C8	3.4673	3.8204	4.4600	3.1365	2.9171	3.8077	3.0045		1.0929	1.0934	1.0925	1.8347	2.6840	2.6797
H9	3.7895	4.3951	4.6265	3.4079	3.0826	3.9951	2.7656	1.0929		1.7968	1.8119	2.4226	3.5958	2.8753
H10	4.4440	4.6397	5.4768	4.1415	3.8463	4.6132	3.9886	1.0934	1.7968		1.7954	2.3668	2.9144	2.8999
H11	3.1458	3.4219	4.1458	2.5556	3.1138	4.1080	3.3257	1.0925	1.8119	1.7954		2.4292	2.8806	3.5968
S12	2.8491	3.0111	3.8042	3.1456	1.8520	2.3375	2.3944	1.8347	2.4226	2.3668	2.4292		1.4791	1.4781
O13	3.1442	2.7624	4.1466	3.5093	2.7103	2.9747	3.5851	2.6840	3.5958	2.9144	2.8806	1.4791		2.5670
O14	4.0491	4.3108	4.8397	4.4346	2.6882	2.7830	2.8598	2.6797	2.8753	2.8999	3.5968	1.4781	2.5670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.228	C1	C5	H7	113.547
C1	C5	S12	114.459	H2	C1	H3	108.330
H2	C1	H4	108.496	H2	C1	C5	110.769
H3	C1	H4	107.477	H3	C1	C5	109.577
H4	C1	C5	112.066	C5	S12	C8	104.603
C5	S12	O13	108.385	C5	S12	O14	107.124
H6	C5	H7	108.132	H6	C5	S12	101.823
H7	C5	S12	105.759	C8	S12	O13	107.700
C8	S12	O14	107.487	H9	C8	H10	110.537
H9	C8	H11	112.005	H9	C8	S12	109.043
H10	C8	H11	110.438	H10	C8	S12	105.025
H11	C8	S12	109.546	O13	S12	O14	120.464

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

using model chemistry: BLYP/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	-0.282
2	H	0.119
3	H	0.101
4	H	0.090
5	C	-0.201
6	H	0.114
7	H	0.104
8	C	-0.301
9	H	0.106
10	H	0.124
11	H	0.108
12	S	0.810
13	O	-0.448
14	O	-0.445

	x	y	z	Total
	2.924	2.737	-2.004	4.479
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	197.836
(<r²>)^1/2	14.065

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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