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	hartrees
Energy at 0K	-667.228583
Energy at 298.15K	-667.238297
Nuclear repulsion energy	344.825294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3103	0.93
2	A	3117	3099	0.95
3	A	3083	3065	5.31
4	A	3065	3047	7.67
5	A	3053	3036	6.33
6	A	3000	2982	5.38
7	A	2995	2978	1.69
8	A	2982	2965	17.00
9	A	1425	1417	6.31
10	A	1416	1407	9.45
11	A	1382	1374	5.48
12	A	1372	1364	3.46
13	A	1369	1361	5.42
14	A	1338	1330	1.26
15	A	1254	1246	101.25
16	A	1241	1234	46.73
17	A	1213	1206	30.99
18	A	1197	1191	10.45
19	A	1063	1057	107.07
20	A	1051	1045	15.72
21	A	997	991	8.34
22	A	949	944	3.49
23	A	902	897	32.88
24	A	888	883	1.19
25	A	755	751	38.36
26	A	666	662	45.94
27	A	591	587	14.22
28	A	447	444	15.01
29	A	404	401	22.38
30	A	364	362	7.82
31	A	285	284	1.08
32	A	266	264	1.02
33	A	213	212	2.08
34	A	195	193	0.90
35	A	168	167	0.30
36	A	83	82	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.297	0.166	0.037
H2	2.259	-0.064	1.120
H3	3.261	-0.200	-0.369
H4	2.279	1.268	-0.086
C5	1.136	-0.508	-0.680
H6	1.178	-1.614	-0.613
H7	1.040	-0.236	-1.751
C8	-0.830	1.586	-0.349
H9	-0.897	1.680	-1.448
H10	-1.805	1.816	0.120
H11	-0.039	2.229	0.077
S12	-0.503	-0.158	0.085
O13	-0.339	-0.229	1.576
O14	-1.517	-0.998	-0.633

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1072	1.1084	1.1089	1.5216	2.2007	2.2220	3.4555	3.8341	4.4215	3.1168	2.8183	3.0775	4.0431
H2	1.1072		1.7997	1.7962	2.1677	2.5647	3.1235	3.7975	4.4271	4.5879	3.4099	2.9512	2.6435	4.2667
H3	1.1084	1.7997		1.7881	2.1691	2.5292	2.6152	4.4633	4.6889	5.4735	4.1216	3.7909	4.0920	4.8509
H4	1.1089	1.7962	1.7881		2.1939	3.1301	2.5632	3.1366	3.4810	4.1257	2.5151	3.1305	3.4434	4.4548
C5	1.5216	2.1677	2.1691	2.1939		1.1093	1.1087	2.8909	3.0841	3.8323	3.0735	1.8420	2.7102	2.6983
H6	2.2007	2.5647	2.5292	3.1301	1.1093		1.7921	3.7871	3.9822	4.6044	4.0905	2.3312	3.0028	2.7647
H7	2.2220	3.1235	2.6152	2.5632	1.1087	1.7921		2.9635	2.7420	3.9754	3.2536	2.3991	3.6016	2.8932
C8	3.4555	3.7975	4.4633	3.1366	2.8909	3.7871	2.9635		1.1052	1.1057	1.1053	1.8258	2.6902	2.6885
H9	3.8341	4.4271	4.6889	3.4810	3.0841	3.9822	2.7420	1.1052		1.8165	1.8343	2.4253	3.6194	2.8675
H10	4.4215	4.5879	5.4735	4.1257	3.8323	4.6044	3.9754	1.1057	1.8165		1.8140	2.3644	2.9065	2.9269
H11	3.1168	3.4099	4.1216	2.5151	3.0735	4.0905	3.2536	1.1053	1.8343	1.8140		2.4316	2.8945	3.6200
S12	2.8183	2.9512	3.7909	3.1305	1.8420	2.3312	2.3991	1.8258	2.4253	2.3644	2.4316		1.5021	1.4998
O13	3.0775	2.6435	4.0920	3.4434	2.7102	3.0028	3.6016	2.6902	3.6194	2.9065	2.8945	1.5021		2.6186
O14	4.0431	4.2667	4.8509	4.4548	2.6983	2.7647	2.8932	2.6885	2.8675	2.9269	3.6200	1.4998	2.6186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.597	C1	C5	H7	114.381
C1	C5	S12	113.491	H2	C1	H3	108.641
H2	C1	H4	108.294	H2	C1	C5	110.097
H3	C1	H4	107.495	H3	C1	C5	110.139
H4	C1	C5	112.071	C5	S12	C8	104.029
C5	S12	O13	107.845	C5	S12	O14	107.250
H6	C5	H7	107.797	H6	C5	S12	101.447
H7	C5	S12	106.113	C8	S12	O13	107.481
C8	S12	O14	107.476	H9	C8	H10	110.484
H9	C8	H11	112.154	H9	C8	S12	109.195
H10	C8	H11	110.256	H10	C8	S12	104.839
H11	C8	S12	109.650	O13	S12	O14	121.459

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.064
2	H	0.067
3	H	0.049
4	H	0.044
5	C	-0.184
6	H	0.084
7	H	0.063
8	C	-0.161
9	H	0.075
10	H	0.095
11	H	0.075
12	S	0.695
13	O	-0.417
14	O	-0.421

	x	y	z	Total
	2.655	2.584	-2.091	4.254
CHELPG
AIM
ESP

	x	y	z
x	9.802	-0.298	0.152
y	-0.298	8.622	0.093
z	0.152	0.093	8.125

<r²>	196.767
(<r²>)^1/2	14.027

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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