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	hartrees
Energy at 0K	-665.353009
Energy at 298.15K	-665.363005
Nuclear repulsion energy	355.499628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3072	0.48
2	A	3117	3067	1.85
3	A	3089	3040	1.34
4	A	3076	3027	6.76
5	A	3056	3007	2.62
6	A	3001	2953	0.62
7	A	3000	2952	7.27
8	A	2989	2941	9.24
9	A	1427	1405	9.28
10	A	1421	1399	11.00
11	A	1389	1367	53.85
12	A	1374	1352	6.65
13	A	1367	1345	41.16
14	A	1358	1337	63.55
15	A	1329	1307	35.32
16	A	1256	1236	48.57
17	A	1230	1210	11.39
18	A	1198	1178	9.56
19	A	1156	1138	88.27
20	A	1073	1056	4.01
21	A	1006	990	1.15
22	A	957	941	1.66
23	A	908	894	56.21
24	A	895	880	4.69
25	A	775	762	55.67
26	A	704	693	7.52
27	A	659	648	12.31
28	A	483	476	15.53
29	A	431	424	20.66
30	A	393	386	5.51
31	A	303	298	0.58
32	A	277	272	1.68
33	A	237	233	2.74
34	A	210	207	0.55
35	A	179	176	0.33
36	A	88	87	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.221	0.138	0.044
H2	2.158	-0.066	1.125
H3	3.188	-0.233	-0.331
H4	2.209	1.231	-0.100
C5	1.076	-0.532	-0.665
H6	1.113	-1.633	-0.585
H7	0.993	-0.280	-1.736
C8	-0.718	1.565	-0.300
H9	-0.785	1.698	-1.389
H10	-1.666	1.853	0.179
H11	0.110	2.147	0.131
S12	-0.496	-0.150	0.075
O13	-0.348	-0.271	1.509
O14	-1.510	-0.897	-0.631

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1017	1.1012	1.1029	1.5042	2.1816	2.2020	3.2849	3.6777	4.2505	2.9154	2.7319	2.9849	3.9307
H2	1.1017		1.7909	1.7848	2.1427	2.5436	3.0958	3.5998	4.2537	4.3816	3.1748	2.8549	2.5429	4.1508
H3	1.1012	1.7909		1.7767	2.1586	2.5156	2.6059	4.2995	4.5425	5.3073	3.9178	3.7064	3.9853	4.7542
H4	1.1029	1.7848	1.7767		2.1707	3.1049	2.5370	2.9521	3.2930	3.9340	2.3011	3.0416	3.3731	4.3179
C5	1.5042	2.1427	2.1586	2.1707		1.1045	1.1031	2.7837	2.9939	3.7305	2.9572	1.7786	2.6116	2.6123
H6	2.1816	2.5436	2.5156	3.1049	1.1045		1.7806	3.6960	3.9177	4.5227	3.9760	2.2852	2.8934	2.7249
H7	2.2020	3.0958	2.6059	2.5370	1.1031	1.7806		2.8971	2.6827	3.9093	3.1865	2.3477	3.5106	2.8055
C8	3.2849	3.5998	4.2995	2.9521	2.7837	3.6960	2.8971		1.0994	1.1002	1.1000	1.7692	2.6033	2.6079
H9	3.6777	4.2537	4.5425	3.2930	2.9939	3.9177	2.6827	1.0994		1.8044	1.8201	2.3753	3.5306	2.7996
H10	4.2505	4.3816	5.3073	3.9340	3.7305	4.5227	3.9093	1.1002	1.8044		1.8013	2.3217	2.8313	2.8707
H11	2.9154	3.1748	3.9178	2.3011	2.9572	3.9760	3.1865	1.1000	1.8201	1.8013		2.3764	2.8206	3.5322
S12	2.7319	2.8549	3.7064	3.0416	1.7786	2.2852	2.3477	1.7692	2.3753	2.3217	2.3764		1.4466	1.4445
O13	2.9849	2.5429	3.9853	3.3731	2.6116	2.8934	3.5106	2.6033	3.5306	2.8313	2.8206	1.4466		2.5145
O14	3.9307	4.1508	4.7542	4.3179	2.6123	2.7249	2.8055	2.6079	2.7996	2.8707	3.5322	1.4445	2.5145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.602	C1	C5	H7	114.372
C1	C5	S12	112.381	H2	C1	H3	108.772
H2	C1	H4	108.112	H2	C1	C5	109.655
H3	C1	H4	107.430	H3	C1	C5	110.950
H4	C1	C5	111.820	C5	S12	C8	103.370
C5	S12	O13	107.693	C5	S12	O14	107.841
H6	C5	H7	107.527	H6	C5	S12	102.329
H7	C5	S12	106.756	C8	S12	O13	107.676
C8	S12	O14	108.059	H9	C8	H10	110.231
H9	C8	H11	111.693	H9	C8	S12	109.571
H10	C8	H11	109.906	H10	C8	S12	105.639
H11	C8	S12	109.621	O13	S12	O14	120.854

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.503
2	H	0.195
3	H	0.165
4	H	0.156
5	C	-0.304
6	H	0.198
7	H	0.173
8	C	-0.536
9	H	0.192
10	H	0.216
11	H	0.189
12	S	0.321
13	O	-0.232
14	O	-0.228

	x	y	z	Total
	2.745	2.511	-1.989	4.218
CHELPG
AIM
ESP

	x	y	z
x	9.372	-0.216	0.032
y	-0.216	8.325	0.026
z	0.032	0.026	7.828

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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