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	hartrees
Energy at 0K	-667.642920
Energy at 298.15K	-667.653130
Nuclear repulsion energy	351.672274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3067	1.18
2	A	3206	3061	0.84
3	A	3181	3037	6.57
4	A	3162	3020	9.94
5	A	3151	3009	5.03
6	A	3096	2956	4.22
7	A	3093	2954	1.90
8	A	3080	2941	14.40
9	A	1516	1447	7.18
10	A	1509	1441	10.65
11	A	1467	1401	10.49
12	A	1463	1397	1.33
13	A	1456	1390	5.33
14	A	1420	1355	1.33
15	A	1360	1299	156.59
16	A	1353	1292	57.92
17	A	1306	1247	17.99
18	A	1263	1206	7.19
19	A	1154	1101	148.19
20	A	1092	1043	1.99
21	A	1064	1015	4.99
22	A	999	954	3.58
23	A	976	932	24.26
24	A	963	920	17.16
25	A	806	769	60.59
26	A	733	700	21.52
27	A	658	628	13.15
28	A	495	473	20.13
29	A	439	419	28.91
30	A	398	380	7.62
31	A	317	303	0.73
32	A	281	268	1.18
33	A	260	248	3.59
34	A	216	206	0.68
35	A	201	192	0.34
36	A	89	85	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	2.263	0.164	0.044
H2	2.240	-0.037	1.115
H3	3.210	-0.201	-0.359
H4	2.236	1.246	-0.106
C5	1.107	-0.532	-0.646
H6	1.165	-1.619	-0.544
H7	1.034	-0.304	-1.712
C8	-0.772	1.571	-0.321
H9	-0.795	1.697	-1.403
H10	-1.743	1.822	0.104
H11	0.002	2.185	0.137
S12	-0.499	-0.153	0.077
O13	-0.372	-0.257	1.531
O14	-1.498	-0.939	-0.646

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0907	1.0917	1.0924	1.5161	2.1750	2.1944	3.3653	3.7142	4.3366	3.0335	2.7805	3.0553	3.9801
H2	1.0907		1.7725	1.7716	2.1525	2.5318	3.0859	3.7046	4.3085	4.5111	3.3018	2.9316	2.6542	4.2297
H3	1.0917	1.7725		1.7622	2.1484	2.4955	2.5649	4.3585	4.5532	5.3706	4.0280	3.7347	4.0506	4.7743
H4	1.0924	1.7716	1.7622		2.1746	3.0897	2.5356	3.0334	3.3278	4.0267	2.4352	3.0777	3.4266	4.3602
C5	1.5161	2.1525	2.1484	2.1746		1.0932	1.0924	2.8387	3.0262	3.7721	3.0353	1.8013	2.6466	2.6366
H6	2.1750	2.5318	2.4955	3.0897	1.0932		1.7639	3.7383	3.9464	4.5516	4.0348	2.3023	2.9192	2.7504
H7	2.1944	3.0859	2.5649	2.5356	1.0924	1.7639		2.9512	2.7282	3.9408	3.2673	2.3604	3.5351	2.8195
C8	3.3653	3.7046	4.3585	3.0334	2.8387	3.7383	2.9512		1.0892	1.0898	1.0891	1.7907	2.6329	2.6328
H9	3.7142	4.3085	4.5532	3.3278	3.0262	3.9464	2.7282	1.0892		1.7850	1.8014	2.3878	3.5504	2.8311
H10	4.3366	4.5111	5.3706	4.0267	3.7721	4.5516	3.9408	1.0898	1.7850		1.7834	2.3350	2.8703	2.8713
H11	3.0335	3.3018	4.0280	2.4352	3.0353	4.0348	3.2673	1.0891	1.8014	1.7834		2.3918	2.8362	3.5524
S12	2.7805	2.9316	3.7347	3.0777	1.8013	2.3023	2.3604	1.7907	2.3878	2.3350	2.3918		1.4633	1.4622
O13	3.0553	2.6542	4.0506	3.4266	2.6466	2.9192	3.5351	2.6329	3.5504	2.8703	2.8362	1.4633		2.5440
O14	3.9801	4.2297	4.7743	4.3602	2.6366	2.7504	2.8195	2.6328	2.8311	2.8713	3.5524	1.4622	2.5440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.919	C1	C5	H7	113.551
C1	C5	S12	113.616	H2	C1	H3	108.615
H2	C1	H4	108.491	H2	C1	C5	110.259
H3	C1	H4	107.575	H3	C1	C5	109.872
H4	C1	C5	111.932	C5	S12	C8	104.422
C5	S12	O13	107.878	C5	S12	O14	107.328
H6	C5	H7	107.620	H6	C5	S12	102.625
H7	C5	S12	106.741	C8	S12	O13	107.598
C8	S12	O14	107.642	H9	C8	H10	110.003
H9	C8	H11	111.576	H9	C8	S12	109.605
H10	C8	H11	109.863	H10	C8	S12	105.724
H11	C8	S12	109.904	O13	S12	O14	120.823

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

using model chemistry: B1B95/6-31G**

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	-0.384
2	H	0.174
3	H	0.144
4	H	0.131
5	C	-0.432
6	H	0.197
7	H	0.171
8	C	-0.555
9	H	0.174
10	H	0.201
11	H	0.173
12	S	1.072
13	O	-0.536
14	O	-0.529

	x	y	z	Total
	3.028	2.787	-2.177	4.656
CHELPG
AIM
ESP

	x	y	z
x	8.766	-0.178	0.074
y	-0.178	7.824	0.036
z	0.074	0.036	7.484

<r²>	190.530
(<r²>)^1/2	13.803

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

using model chemistry: B1B95/6-31G**

States and conformations

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