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	hartrees
Energy at 0K	-664.037855
Energy at 298.15K	-664.047046
HF Energy	-664.037855
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3116	0.44
2	A	3166	3112	1.98
3	A	3135	3082	4.82
4	A	3088	3035	1.45
5	A	3073	3021	15.01
6	A	3058	3006	4.88
7	A	3043	2992	1.08
8	A	3005	2954	17.17
9	A	1539	1513	9.38
10	A	1527	1501	19.09
11	A	1484	1458	18.60
12	A	1479	1454	0.76
13	A	1469	1444	9.50
14	A	1434	1410	20.30
15	A	1312	1290	5.25
16	A	1261	1239	1.55
17	A	1252	1231	3.93
18	A	1104	1085	71.10
19	A	1060	1042	18.53
20	A	1036	1018	4.39
21	A	974	957	2.30
22	A	953	937	41.02
23	A	916	900	0.16
24	A	888	872	32.63
25	A	791	778	11.82
26	A	564	555	61.73
27	A	494	486	18.58
28	A	411	404	7.54
29	A	349	343	6.44
30	A	289	284	17.39
31	A	244	240	1.95
32	A	223	220	0.82
33	A	191	187	3.54
34	A	174	171	1.72
35	A	133	131	0.23
36	A	76	75	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.292	0.083	0.069
H2	2.126	-0.386	1.049
H3	3.271	-0.228	-0.325
H4	2.301	1.174	0.199
C5	1.182	-0.352	-0.880
H6	1.207	-1.420	-1.123
H7	1.075	0.252	-1.788
C8	-0.818	1.725	-0.148
H9	-0.993	1.896	-1.214
H10	-1.701	1.957	0.454
H11	0.073	2.237	0.227
S12	-0.512	-0.168	0.066
O13	-0.243	-0.460	1.621
O14	-1.644	-0.981	-0.719

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0988	1.0997	1.0993	1.5239	2.2039	2.2269	3.5237	3.9656	4.4279	3.0970	2.8157	3.0219	4.1531
H2	1.0988		1.7949	1.7848	2.1478	2.5752	3.0920	3.8150	4.4784	4.5265	3.4309	2.8237	2.4384	4.2067
H3	1.0997	1.7949		1.7837	2.1654	2.5139	2.6827	4.5348	4.8460	5.4864	4.0754	3.8040	4.0234	4.9883
H4	1.0993	1.7848	1.7837		2.1788	3.1109	2.5111	3.1863	3.6564	4.0859	2.4689	3.1201	3.3413	4.5885
C5	1.5239	2.1478	2.1654	2.1788		1.0960	1.0957	2.9744	3.1455	3.9267	3.0260	1.9492	2.8806	2.8997
H6	2.2039	2.5752	2.5139	3.1109	1.0960		1.8044	3.8655	3.9807	4.7272	4.0600	2.4369	3.2488	2.9129
H7	2.2269	3.0920	2.6827	2.5111	1.0957	1.8044		2.9054	2.7033	3.9544	3.0007	2.4768	3.7238	3.1708
C8	3.5237	3.8150	4.5348	3.1863	2.9744	3.8655	2.9054		1.0938	1.0936	1.0938	1.9294	2.8695	2.8860
H9	3.9656	4.4784	4.8460	3.6564	3.1455	3.9807	2.7033	1.0938		1.8130	1.8242	2.4764	3.7620	2.9910
H10	4.4279	4.5265	5.4864	4.0859	3.9267	4.7272	3.9544	1.0936	1.8130		1.8103	2.4654	3.0544	3.1635
H11	3.0970	3.4309	4.0754	2.4689	3.0260	4.0600	3.0007	1.0938	1.8242	1.8103		2.4805	3.0526	3.7680
S12	2.8157	2.8237	3.8040	3.1201	1.9492	2.4369	2.4768	1.9294	2.4764	2.4654	2.4805		1.6046	1.5998
O13	3.0219	2.4384	4.0234	3.3413	2.8806	3.2488	3.7238	2.8695	3.7620	3.0544	3.0526	1.6046		2.7773
O14	4.1531	4.2067	4.9883	4.5885	2.8997	2.9129	3.1708	2.8860	2.9910	3.1635	3.7680	1.5998	2.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.645	C1	C5	H7	113.619
C1	C5	S12	112.152	H2	C1	H3	108.944
H2	C1	H4	108.819	H2	C1	C5	109.601
H3	C1	H4	107.962	H3	C1	C5	109.869
H4	C1	C5	111.591	C5	S12	C8	102.883
C5	S12	O13	108.213	C5	S12	O14	107.447
H6	C5	H7	108.018	H6	C5	S12	103.545
H7	C5	S12	107.254	C8	S12	O13	108.079
C8	S12	O14	108.215	H9	C8	H10	109.877
H9	C8	H11	111.401	H9	C8	S12	109.481
H10	C8	H11	109.788	H10	C8	S12	106.178
H11	C8	S12	109.981	O13	S12	O14	120.598

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

using model chemistry: B97D3/3-21G

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	-0.609
2	H	0.251
3	H	0.227
4	H	0.208
5	C	-0.685
6	H	0.271
7	H	0.245
8	C	-0.876
9	H	0.248
10	H	0.272
11	H	0.251
12	S	1.280
13	O	-0.544
14	O	-0.540

	x	y	z	Total
	2.915	3.212	-2.122	4.829
CHELPG
AIM
ESP

	x	y	z
x	9.719	-0.265	0.049
y	-0.265	8.362	0.061
z	0.049	0.061	7.818

<r²>	207.661
(<r²>)^1/2	14.410

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

using model chemistry: B97D3/3-21G

States and conformations

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