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	hartrees
Energy at 0K	-666.810586
Energy at 298.15K	-666.820819
HF Energy	-665.617318
Nuclear repulsion energy	355.338437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3066	0.48
2	A	3208	3052	0.85
3	A	3193	3038	4.43
4	A	3178	3024	9.93
5	A	3162	3009	1.99
6	A	3101	2951	3.42
7	A	3098	2948	1.95
8	A	3091	2942	11.89
9	A	1518	1445	6.58
10	A	1513	1440	8.33
11	A	1471	1399	5.07
12	A	1468	1397	1.63
13	A	1453	1383	3.88
14	A	1420	1351	4.58
15	A	1388	1321	216.61
16	A	1349	1283	27.67
17	A	1311	1248	11.32
18	A	1272	1211	5.84
19	A	1186	1128	139.32
20	A	1091	1038	2.77
21	A	1065	1013	2.15
22	A	1003	954	2.87
23	A	961	914	36.96
24	A	956	909	5.73
25	A	810	771	61.69
26	A	742	706	11.11
27	A	685	652	13.75
28	A	508	483	21.42
29	A	457	435	30.73
30	A	408	389	4.42
31	A	322	306	0.67
32	A	288	274	1.65
33	A	230	219	2.03
34	A	214	204	0.63
35	A	191	182	0.31
36	A	83	79	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.248	0.150	0.046
H2	2.230	-0.051	1.114
H3	3.187	-0.215	-0.363
H4	2.216	1.227	-0.106
C5	1.086	-0.546	-0.640
H6	1.131	-1.630	-0.525
H7	1.009	-0.321	-1.703
C8	-0.726	1.567	-0.311
H9	-0.734	1.691	-1.389
H10	-1.696	1.825	0.107
H11	0.056	2.153	0.162
S12	-0.496	-0.149	0.075
O13	-0.383	-0.264	1.518
O14	-1.505	-0.900	-0.650

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0868	1.0880	1.0879	1.5175	2.1771	2.1937	3.3134	3.6499	4.2849	2.9717	2.7604	3.0426	3.9581
H2	1.0868		1.7677	1.7659	2.1515	2.5275	3.0815	3.6585	4.2523	4.4658	3.2389	2.9195	2.6528	4.2167
H3	1.0880	1.7677		1.7576	2.1448	2.5014	2.5596	4.3006	4.4789	5.3131	3.9614	3.7104	4.0357	4.7505
H4	1.0879	1.7659	1.7576		2.1690	3.0841	2.5301	2.9689	3.2501	3.9629	2.3657	3.0465	3.4077	4.3201
C5	1.5175	2.1515	2.1448	2.1690		1.0901	1.0890	2.8035	2.9799	3.7313	2.9987	1.7817	2.6256	2.6153
H6	2.1771	2.5275	2.5014	3.0841	1.0901		1.7646	3.7027	3.9049	4.5080	3.9919	2.2803	2.8858	2.7371
H7	2.1937	3.0815	2.5596	2.5301	1.0890	1.7646		2.9171	2.6796	3.8979	3.2408	2.3351	3.5084	2.7860
C8	3.3134	3.6585	4.3006	2.9689	2.8035	3.7027	2.9171		1.0859	1.0869	1.0854	1.7732	2.6102	2.6092
H9	3.6499	4.2523	4.4789	3.2501	2.9799	3.9049	2.6796	1.0859		1.7845	1.8006	2.3631	3.5209	2.8032
H10	4.2849	4.4658	5.3131	3.9629	3.7313	4.5080	3.8979	1.0869	1.7845		1.7826	2.3098	2.8420	2.8351
H11	2.9717	3.2389	3.9614	2.3657	2.9987	3.9919	3.2408	1.0854	1.8006	1.7826		2.3687	2.8061	3.5237
S12	2.7604	2.9195	3.7104	3.0465	1.7817	2.2803	2.3351	1.7732	2.3631	2.3098	2.3687		1.4520	1.4512
O13	3.0426	2.6528	4.0357	3.4077	2.6256	2.8858	3.5084	2.6102	3.5209	2.8420	2.8061	1.4520		2.5218
O14	3.9581	4.2167	4.7505	4.3201	2.6153	2.7371	2.7860	2.6092	2.8032	2.8351	3.5237	1.4512	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.166	C1	C5	H7	113.606
C1	C5	S12	113.340	H2	C1	H3	108.743
H2	C1	H4	108.590	H2	C1	C5	110.313
H3	C1	H4	107.756	H3	C1	C5	109.706
H4	C1	C5	111.651	C5	S12	C8	104.117
C5	S12	O13	108.142	C5	S12	O14	107.551
H6	C5	H7	108.149	H6	C5	S12	102.443
H7	C5	S12	106.355	C8	S12	O13	107.640
C8	S12	O14	107.617	H9	C8	H10	110.426
H9	C8	H11	112.044	H9	C8	S12	109.113
H10	C8	H11	110.290	H10	C8	S12	105.182
H11	C8	S12	109.550	O13	S12	O14	120.594

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

using model chemistry: MP2/Def2TZVPP

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

using model chemistry: MP2/Def2TZVPP

States and conformations

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