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	hartrees
Energy at 0K	-666.463302
Energy at 298.15K	-666.473615
HF Energy	-665.503037
Nuclear repulsion energy	352.521859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3068	0.86
2	A	3213	3054	0.78
3	A	3200	3041	5.92
4	A	3181	3023	11.87
5	A	3169	3011	3.00
6	A	3107	2953	3.21
7	A	3103	2949	2.42
8	A	3095	2941	12.74
9	A	1542	1465	10.53
10	A	1540	1464	14.12
11	A	1498	1424	17.53
12	A	1495	1421	3.77
13	A	1487	1413	3.84
14	A	1455	1383	3.64
15	A	1402	1332	30.16
16	A	1371	1303	152.50
17	A	1342	1275	77.90
18	A	1297	1233	9.23
19	A	1165	1107	166.22
20	A	1109	1054	1.67
21	A	1098	1044	12.66
22	A	1022	971	6.86
23	A	1002	953	23.00
24	A	991	942	10.52
25	A	820	780	63.39
26	A	755	717	20.66
27	A	683	649	13.80
28	A	503	478	23.96
29	A	458	435	35.08
30	A	410	390	7.60
31	A	324	308	1.18
32	A	295	280	1.60
33	A	242	230	2.28
34	A	219	208	0.81
35	A	194	185	0.40
36	A	89	84	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.253	0.155	0.038
H2	2.247	-0.055	1.108
H3	3.197	-0.201	-0.380
H4	2.214	1.237	-0.103
C5	1.094	-0.547	-0.648
H6	1.146	-1.634	-0.535
H7	1.012	-0.320	-1.714
C8	-0.746	1.572	-0.329
H9	-0.758	1.687	-1.412
H10	-1.719	1.830	0.088
H11	0.031	2.177	0.136
S12	-0.500	-0.153	0.081
O13	-0.362	-0.244	1.534
O14	-1.509	-0.926	-0.641

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0904	1.0920	1.0918	1.5194	2.1804	2.1991	3.3369	3.6768	4.3113	3.0059	2.7710	3.0395	3.9731
H2	1.0904		1.7717	1.7715	2.1576	2.5302	3.0917	3.6968	4.2915	4.5081	3.2922	2.9343	2.6503	4.2336
H3	1.0920	1.7717		1.7638	2.1482	2.5064	2.5624	4.3232	4.5027	5.3397	3.9930	3.7262	4.0416	4.7687
H4	1.0918	1.7715	1.7638		2.1764	3.0935	2.5428	2.9874	3.2792	3.9826	2.3888	3.0553	3.3931	4.3396
C5	1.5194	2.1576	2.1482	2.1764		1.0937	1.0930	2.8241	3.0009	3.7556	3.0274	1.7968	2.6410	2.6303
H6	2.1804	2.5302	2.5064	3.0935	1.0937		1.7703	3.7278	3.9273	4.5381	4.0269	2.2986	2.9133	2.7500
H7	2.1991	3.0917	2.5624	2.5428	1.0930	1.7703		2.9308	2.6937	3.9156	3.2590	2.3536	3.5282	2.8066
C8	3.3369	3.6968	4.3232	2.9874	2.8241	3.7278	2.9308		1.0894	1.0900	1.0889	1.7894	2.6297	2.6303
H9	3.6768	4.2915	4.5027	3.2792	3.0009	3.9273	2.6937	1.0894		1.7870	1.8051	2.3834	3.5450	2.8258
H10	4.3113	4.5081	5.3397	3.9826	3.7556	4.5381	3.9156	1.0900	1.7870		1.7854	2.3273	2.8696	2.8581
H11	3.0059	3.2922	3.9930	2.3888	3.0274	4.0269	3.2590	1.0889	1.8051	1.7854		2.3905	2.8239	3.5504
S12	2.7710	2.9343	3.7262	3.0553	1.7968	2.2986	2.3536	1.7894	2.3834	2.3273	2.3905		1.4626	1.4618
O13	3.0395	2.6503	4.0416	3.3931	2.6410	2.9133	3.5282	2.6297	3.5450	2.8696	2.8239	1.4626		2.5518
O14	3.9731	4.2336	4.7687	4.3396	2.6303	2.7500	2.8066	2.6303	2.8258	2.8581	3.5504	1.4618	2.5518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.084	C1	C5	H7	113.660
C1	C5	S12	113.092	H2	C1	H3	108.539
H2	C1	H4	108.536	H2	C1	C5	110.449
H3	C1	H4	107.741	H3	C1	C5	109.609
H4	C1	C5	111.871	C5	S12	C8	103.901
C5	S12	O13	107.805	C5	S12	O14	107.199
H6	C5	H7	108.113	H6	C5	S12	102.622
H7	C5	S12	106.515	C8	S12	O13	107.503
C8	S12	O14	107.572	H9	C8	H10	110.160
H9	C8	H11	111.927	H9	C8	S12	109.348
H10	C8	H11	110.043	H10	C8	S12	105.248
H11	C8	S12	109.898	O13	S12	O14	121.526

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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