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	hartrees
Energy at 0K	-665.324614
Energy at 298.15K	-665.334586
Nuclear repulsion energy	351.668069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3081	0.36
2	A	3124	3077	2.58
3	A	3089	3043	1.64
4	A	3079	3032	5.54
5	A	3063	3017	3.84
6	A	3007	2961	1.22
7	A	3006	2961	4.86
8	A	2991	2946	12.20
9	A	1436	1415	13.58
10	A	1431	1409	14.68
11	A	1390	1369	10.96
12	A	1384	1364	4.27
13	A	1380	1360	8.77
14	A	1349	1328	4.11
15	A	1303	1283	232.54
16	A	1274	1254	40.78
17	A	1241	1222	15.38
18	A	1204	1186	6.90
19	A	1115	1098	141.05
20	A	1075	1059	3.35
21	A	1020	1004	1.51
22	A	965	951	3.42
23	A	925	911	42.34
24	A	914	900	4.62
25	A	779	768	58.40
26	A	713	702	15.36
27	A	646	636	11.31
28	A	471	464	16.81
29	A	421	415	25.91
30	A	386	380	8.38
31	A	301	296	0.88
32	A	273	269	1.46
33	A	232	229	2.82
34	A	206	203	0.81
35	A	196	193	0.16
36	A	85	84	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	2.239	0.148	0.033
H2	2.206	-0.023	1.122
H3	3.202	-0.228	-0.349
H4	2.215	1.236	-0.147
C5	1.095	-0.561	-0.639
H6	1.137	-1.657	-0.503
H7	1.011	-0.361	-1.722
C8	-0.727	1.572	-0.335
H9	-0.763	1.685	-1.428
H10	-1.695	1.853	0.108
H11	0.080	2.170	0.115
S12	-0.496	-0.147	0.077
O13	-0.365	-0.238	1.541
O14	-1.522	-0.923	-0.639

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1026	1.1021	1.1035	1.5044	2.1817	2.2018	3.3109	3.6755	4.2884	2.9595	2.7518	3.0345	3.9680
H2	1.1026		1.7888	1.7879	2.1507	2.5403	3.1032	3.6425	4.2700	4.4456	3.2162	2.9002	2.6144	4.2200
H3	1.1021	1.7888		1.7775	2.1526	2.5162	2.5888	4.3217	4.5322	5.3404	3.9640	3.7239	4.0378	4.7837
H4	1.1035	1.7879	1.7775		2.1736	3.1077	2.5455	2.9666	3.2720	3.9660	2.3446	3.0515	3.4178	4.3433
C5	1.5044	2.1507	2.1526	2.1736		1.1051	1.1040	2.8219	3.0196	3.7646	3.0098	1.7938	2.6445	2.6421
H6	2.1817	2.5403	2.5162	3.1077	1.1051		1.7833	3.7319	3.9535	4.5510	4.0181	2.2986	2.9067	2.7615
H7	2.2018	3.1032	2.5888	2.5455	1.1040	1.7833		2.9466	2.7236	3.9465	3.2632	2.3564	3.5436	2.8113
C8	3.3109	3.6425	4.3217	2.9666	2.8219	3.7319	2.9466		1.1002	1.1009	1.1006	1.7822	2.6315	2.6361
H9	3.6755	4.2700	4.5322	3.2720	3.0196	3.9535	2.7236	1.1002		1.8052	1.8240	2.3854	3.5599	2.8283
H10	4.2884	4.4456	5.3404	3.9660	3.7646	4.5510	3.9465	1.1009	1.8052		1.8030	2.3317	2.8623	2.8801
H11	2.9595	3.2162	3.9640	2.3446	3.0098	4.0181	3.2632	1.1006	1.8240	1.8030		2.3880	2.8343	3.5640
S12	2.7518	2.9002	3.7239	3.0515	1.7938	2.2986	2.3564	1.7822	2.3854	2.3317	2.3880		1.4733	1.4718
O13	3.0345	2.6144	4.0378	3.4178	2.6445	2.9067	3.5436	2.6315	3.5599	2.8623	2.8343	1.4733		2.5612
O14	3.9680	4.2200	4.7837	4.3433	2.6421	2.7615	2.8113	2.6361	2.8283	2.8801	3.5640	1.4718	2.5612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.551	C1	C5	H7	114.275
C1	C5	S12	112.799	H2	C1	H3	108.448
H2	C1	H4	108.278	H2	C1	C5	110.211
H3	C1	H4	107.392	H3	C1	C5	110.395
H4	C1	C5	111.997	C5	S12	C8	104.210
C5	S12	O13	107.679	C5	S12	O14	107.605
H6	C5	H7	107.656	H6	C5	S12	102.302
H7	C5	S12	106.368	C8	S12	O13	107.490
C8	S12	O14	107.831	H9	C8	H10	110.201
H9	C8	H11	111.955	H9	C8	S12	109.413
H10	C8	H11	109.974	H10	C8	S12	105.506
H11	C8	S12	109.586	O13	S12	O14	120.834

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

using model chemistry: LSDA/6-31+G**

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	-0.578
2	H	0.235
3	H	0.203
4	H	0.185
5	C	-0.427
6	H	0.250
7	H	0.230
8	C	-0.585
9	H	0.232
10	H	0.254
11	H	0.225
12	S	0.737
13	O	-0.480
14	O	-0.481

	x	y	z	Total
	3.247	2.825	-2.302	4.881
CHELPG
AIM
ESP

	x	y	z
x	10.449	-0.087	0.156
y	-0.087	9.413	0.080
z	0.156	0.080	9.086

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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