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	hartrees
Energy at 0K	-63.610219
Energy at 298.15K	-63.619252
Nuclear repulsion energy	137.832214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3109	1.64
2	A	3187	3106	0.56
3	A	3147	3067	5.94
4	A	3108	3029	4.57
5	A	3082	3004	21.38
6	A	3058	2980	5.13
7	A	3039	2961	2.80
8	A	3001	2925	20.73
9	A	1524	1485	8.80
10	A	1510	1471	15.19
11	A	1471	1434	7.58
12	A	1462	1425	11.18
13	A	1446	1409	7.97
14	A	1439	1402	15.11
15	A	1342	1308	1.08
16	A	1290	1257	17.02
17	A	1255	1223	1.94
18	A	1089	1062	18.01
19	A	1079	1051	5.40
20	A	1005	979	24.00
21	A	994	968	5.98
22	A	975	950	22.13
23	A	842	821	43.62
24	A	789	769	21.64
25	A	740	721	29.02
26	A	623	607	16.97
27	A	520	507	2.46
28	A	372	362	6.91
29	A	303	296	25.64
30	A	280	273	32.77
31	A	237	231	2.58
32	A	220	214	1.34
33	A	176	172	3.03
34	A	161	157	1.58
35	A	127	124	0.56
36	A	64	62	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.271	0.210	-0.037
H2	2.232	0.209	1.057
H3	3.240	-0.205	-0.349
H4	2.221	1.246	-0.393
C5	1.151	-0.660	-0.617
H6	1.215	-1.712	-0.325
H7	1.004	-0.580	-1.698
C8	-1.063	1.529	-0.571
H9	-1.127	1.427	-1.655
H10	-2.037	1.737	-0.125
H11	-0.308	2.244	-0.242
S12	-0.584	-0.182	0.133
O13	-0.377	0.017	1.780
O14	-1.686	-1.282	-0.473

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0950	1.0984	1.0968	1.5319	2.2111	2.2337	3.6257	3.9563	4.5717	3.2915	2.8868	3.2173	4.2515
H2	1.0950		1.7784	1.7823	2.1739	2.5756	3.1182	3.9053	4.4863	4.6855	3.5044	2.9893	2.7140	4.4629
H3	1.0984	1.7784		1.7730	2.1544	2.5239	2.6385	4.6445	4.8418	5.6269	4.3121	3.8537	4.2023	5.0438
H4	1.0968	1.7823	1.7730		2.1971	3.1247	2.5538	3.3016	3.5835	4.2945	2.7232	3.1912	3.6028	4.6544
C5	1.5319	2.1739	2.1544	2.1971		1.0935	1.0941	3.1139	3.2596	4.0187	3.2713	1.9494	2.9217	2.9082
H6	2.2111	2.5756	2.5239	3.1247	1.0935		1.7917	3.9692	4.1364	4.7444	4.2396	2.4053	3.1546	2.9369
H7	2.2337	3.1182	2.6385	2.5538	1.0941	1.7917		3.1612	2.9281	4.1340	3.4376	2.4559	3.7892	3.0378
C8	3.6257	3.9053	4.6445	3.3016	3.1139	3.9692	3.1612		1.0910	1.0907	1.0907	1.9114	2.8781	2.8805
H9	3.9563	4.4863	4.8418	3.5835	3.2596	4.1364	2.9281	1.0910		1.8067	1.8262	2.4663	3.7883	3.0077
H10	4.5717	4.6855	5.6269	4.2945	4.0187	4.7444	4.1340	1.0907	1.8067		1.8053	2.4211	3.0566	3.0590
H11	3.2915	3.5044	4.3121	2.7232	3.2713	4.2396	3.4376	1.0907	1.8262	1.8053		2.4705	3.0092	3.7925
S12	2.8868	2.9893	3.8537	3.1912	1.9494	2.4053	2.4559	1.9114	2.4663	2.4211	2.4705		1.6716	1.6709
O13	3.2173	2.7140	4.2023	3.6028	2.9217	3.1546	3.7892	2.8781	3.7883	3.0566	3.0092	1.6716		2.9113
O14	4.2515	4.4629	5.0438	4.6544	2.9082	2.9369	3.0378	2.8805	3.0077	3.0590	3.7925	1.6709	2.9113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.700	C1	C5	H7	115.549
C1	C5	S12	111.478	H2	C1	H3	108.352
H2	C1	H4	108.814	H2	C1	C5	110.601
H3	C1	H4	107.741	H3	C1	C5	108.868
H4	C1	C5	112.347	C5	S12	C8	107.518
C5	S12	O13	107.337	C5	S12	O14	106.645
H6	C5	H7	109.975	H6	C5	S12	100.669
H7	C5	S12	104.034	C8	S12	O13	106.695
C8	S12	O14	106.857	H9	C8	H10	111.811
H9	C8	H11	113.658	H9	C8	S12	107.280
H10	C8	H11	111.706	H10	C8	S12	104.142
H11	C8	S12	107.595	O13	S12	O14	121.152

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

using model chemistry: B3LYP/CEP-121G

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	-0.459
2	H	0.214
3	H	0.177
4	H	0.154
5	C	-0.401
6	H	0.233
7	H	0.194
8	C	-0.567
9	H	0.200
10	H	0.239
11	H	0.199
12	S	0.874
13	O	-0.533
14	O	-0.523

	x	y	z	Total
	4.051	3.534	-3.900	6.642
CHELPG
AIM
ESP

	x	y	z
x	11.191	-0.150	0.237
y	-0.150	9.748	0.144
z	0.237	0.144	9.450

<r²>	174.755
(<r²>)^1/2	13.219

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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