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	hartrees
Energy at 0K	-667.810646
Energy at 298.15K	-667.820730
Nuclear repulsion energy	349.399895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3064	3.53
2	A	3164	3057	1.49
3	A	3137	3031	13.17
4	A	3117	3012	3.49
5	A	3103	2998	19.72
6	A	3069	2965	3.94
7	A	3066	2963	3.82
8	A	3048	2945	18.88
9	A	1521	1470	9.09
10	A	1517	1466	12.22
11	A	1477	1427	14.53
12	A	1474	1425	4.93
13	A	1468	1418	3.19
14	A	1433	1385	3.87
15	A	1367	1321	18.41
16	A	1331	1286	40.76
17	A	1293	1249	128.14
18	A	1275	1232	50.52
19	A	1121	1083	140.61
20	A	1085	1048	1.45
21	A	1066	1030	37.21
22	A	993	960	6.60
23	A	980	947	16.83
24	A	971	939	12.22
25	A	797	770	42.77
26	A	712	688	39.50
27	A	626	605	13.10
28	A	485	468	21.15
29	A	437	422	31.41
30	A	391	377	8.27
31	A	310	300	1.07
32	A	282	272	1.54
33	A	224	216	1.88
34	A	206	199	1.19
35	A	190	183	0.14
36	A	88	85	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.289	0.177	0.052
H2	2.295	-0.062	1.116
H3	3.236	-0.156	-0.379
H4	2.246	1.264	-0.055
C5	1.131	-0.516	-0.652
H6	1.193	-1.603	-0.569
H7	1.054	-0.268	-1.713
C8	-0.809	1.580	-0.319
H9	-0.813	1.713	-1.400
H10	-1.796	1.800	0.087
H11	-0.062	2.210	0.162
S12	-0.502	-0.159	0.077
O13	-0.385	-0.268	1.535
O14	-1.488	-0.958	-0.656

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0903	1.0928	1.0926	1.5224	2.1812	2.1995	3.4209	3.7537	4.3954	3.1101	2.8112	3.0902	4.0067
H2	1.0903		1.7685	1.7698	2.1648	2.5352	3.0956	3.7939	4.3755	4.6115	3.4109	2.9855	2.7212	4.2725
H3	1.0928	1.7685		1.7611	2.1534	2.5108	2.5599	4.4024	4.5753	5.4189	4.0952	3.7658	4.0977	4.7994
H4	1.0926	1.7698	1.7611		2.1837	3.0976	2.5527	3.0828	3.3721	4.0800	2.5043	3.0975	3.4351	4.3863
C5	1.5224	2.1648	2.1534	2.1837		1.0926	1.0921	2.8751	3.0507	3.8044	3.0848	1.8231	2.6724	2.6553
H6	2.1812	2.5352	2.5108	3.0976	1.0926		1.7638	3.7694	3.9645	4.5771	4.0810	2.3191	2.9501	2.7591
H7	2.1995	3.0956	2.5599	2.5527	1.0921	1.7638		2.9712	2.7402	3.9543	3.3014	2.3739	3.5522	2.8374
C8	3.4209	3.7939	4.4024	3.0828	2.8751	3.7694	2.9712		1.0890	1.0896	1.0885	1.8100	2.6518	2.6488
H9	3.7537	4.3755	4.5753	3.3721	3.0507	3.9645	2.7402	1.0890		1.7843	1.8025	2.4047	3.5665	2.8531
H10	4.3954	4.6115	5.4189	4.0800	3.8044	4.5771	3.9543	1.0896	1.7843		1.7829	2.3477	2.8916	2.8727
H11	3.1101	3.4109	4.0952	2.5043	3.0848	4.0810	3.3014	1.0885	1.8025	1.7829		2.4110	2.8514	3.5687
S12	2.8112	2.9855	3.7658	3.0975	1.8231	2.3191	2.3739	1.8100	2.4047	2.3477	2.4110		1.4665	1.4655
O13	3.0902	2.7212	4.0977	3.4351	2.6724	2.9501	3.5522	2.6518	3.5665	2.8916	2.8514	1.4665		2.5481
O14	4.0067	4.2725	4.7994	4.3863	2.6553	2.7591	2.8374	2.6488	2.8531	2.8727	3.5687	1.4655	2.5481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.998	C1	C5	H7	113.527
C1	C5	S12	114.036	H2	C1	H3	108.212
H2	C1	H4	108.335	H2	C1	C5	110.814
H3	C1	H4	107.380	H3	C1	C5	109.763
H4	C1	C5	112.196	C5	S12	C8	104.625
C5	S12	O13	108.167	C5	S12	O14	107.188
H6	C5	H7	107.675	H6	C5	S12	102.474
H7	C5	S12	106.320	C8	S12	O13	107.599
C8	S12	O14	107.464	H9	C8	H10	109.971
H9	C8	H11	111.745	H9	C8	S12	109.573
H10	C8	H11	109.883	H10	C8	S12	105.414
H11	C8	S12	110.062	O13	S12	O14	120.697

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.629	-0.175
2	H	0.252	0.077
3	H	0.228	0.077
4	H	0.215	0.054
5	C	-0.606	-0.116
6	H	0.281	0.099
7	H	0.253	0.077
8	C	-0.801	-0.574
9	H	0.255	0.189
10	H	0.283	0.218
11	H	0.259	0.183
12	S	1.010	1.003
13	O	-0.501	-0.542
14	O	-0.497	-0.570

	x	y	z	Total
	3.218	3.036	-2.330	5.000
CHELPG
AIM
ESP	3.245	3.103	-2.309	5.049

	x	y	z
x	9.356	-0.207	0.042
y	-0.207	8.394	0.033
z	0.042	0.033	7.925

<r²>	194.244
(<r²>)^1/2	13.937

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

using model chemistry: B3LYP/6-311G*

States and conformations

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