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	hartrees
Energy at 0K	-666.385778
Energy at 298.15K	-666.396068
HF Energy	-665.437633
Nuclear repulsion energy	351.423716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3070	1.16
2	A	3271	3063	0.65
3	A	3255	3048	5.44
4	A	3236	3031	13.09
5	A	3219	3015	1.85
6	A	3154	2954	3.39
7	A	3151	2951	1.94
8	A	3143	2943	12.18
9	A	1563	1464	6.79
10	A	1555	1456	8.20
11	A	1515	1419	8.48
12	A	1514	1418	4.94
13	A	1504	1409	2.20
14	A	1464	1371	1.45
15	A	1408	1318	19.04
16	A	1378	1291	111.41
17	A	1349	1263	93.16
18	A	1308	1225	9.72
19	A	1170	1096	144.29
20	A	1117	1046	1.57
21	A	1100	1030	12.72
22	A	1030	965	7.46
23	A	1006	943	19.08
24	A	1000	937	12.12
25	A	828	775	60.29
26	A	762	714	19.76
27	A	686	642	13.87
28	A	505	472	22.45
29	A	452	423	32.67
30	A	409	383	7.84
31	A	320	300	1.26
32	A	290	271	1.37
33	A	234	219	2.32
34	A	215	201	0.78
35	A	202	190	0.34
36	A	85	80	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.264	0.160	0.035
H2	2.248	-0.024	1.107
H3	3.201	-0.215	-0.371
H4	2.235	1.235	-0.133
C5	1.098	-0.547	-0.635
H6	1.161	-1.629	-0.511
H7	1.028	-0.340	-1.703
C8	-0.755	1.569	-0.330
H9	-0.756	1.690	-1.410
H10	-1.731	1.828	0.072
H11	0.011	2.181	0.137
S12	-0.499	-0.150	0.079
O13	-0.373	-0.244	1.541
O14	-1.508	-0.933	-0.650

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0872	1.0883	1.0886	1.5196	2.1719	2.1909	3.3518	3.6812	4.3297	3.0279	2.7805	3.0639	3.9863
H2	1.0872		1.7689	1.7675	2.1515	2.5244	3.0792	3.6908	4.2775	4.5093	3.2870	2.9352	2.6659	4.2444
H3	1.0883	1.7689		1.7590	2.1455	2.4866	2.5523	4.3404	4.5133	5.3574	4.0218	3.7279	4.0541	4.7717
H4	1.0886	1.7675	1.7590		2.1729	3.0823	2.5301	3.0151	3.2840	4.0155	2.4314	3.0722	3.4346	4.3560
C5	1.5196	2.1515	2.1455	2.1729		1.0907	1.0900	2.8299	3.0072	3.7616	3.0365	1.7938	2.6448	2.6345
H6	2.1719	2.5244	2.4866	3.0823	1.0907		1.7612	3.7327	3.9366	4.5449	4.0318	2.2995	2.9124	2.7615
H7	2.1909	3.0792	2.5523	2.5301	1.0900	1.7612		2.9507	2.7176	3.9323	3.2819	2.3539	3.5352	2.8089
C8	3.3518	3.6908	4.3404	3.0151	2.8299	3.7327	2.9507		1.0867	1.0873	1.0860	1.7864	2.6343	2.6322
H9	3.6812	4.2775	4.5133	3.2840	3.0072	3.9366	2.7176	1.0867		1.7801	1.7958	2.3812	3.5497	2.8318
H10	4.3297	4.5093	5.3574	4.0155	3.7616	4.5449	3.9323	1.0873	1.7801		1.7790	2.3311	2.8806	2.8624
H11	3.0279	3.2870	4.0218	2.4314	3.0365	4.0318	3.2819	1.0860	1.7958	1.7790		2.3870	2.8286	3.5524
S12	2.7805	2.9352	3.7279	3.0722	1.7938	2.2995	2.3539	1.7864	2.3812	2.3311	2.3870		1.4710	1.4701
O13	3.0639	2.6659	4.0541	3.4346	2.6448	2.9124	3.5352	2.6343	3.5497	2.8806	2.8286	1.4710		2.5618
O14	3.9863	4.2444	4.7717	4.3560	2.6345	2.7615	2.8089	2.6322	2.8318	2.8624	3.5524	1.4701	2.5618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.560	C1	C5	H7	113.151
C1	C5	S12	113.849	H2	C1	H3	108.800
H2	C1	H4	108.653	H2	C1	C5	110.137
H3	C1	H4	107.804	H3	C1	C5	109.597
H4	C1	C5	111.774	C5	S12	C8	104.449
C5	S12	O13	107.803	C5	S12	O14	107.223
H6	C5	H7	107.727	H6	C5	S12	103.001
H7	C5	S12	106.869	C8	S12	O13	107.549
C8	S12	O14	107.465	H9	C8	H10	109.940
H9	C8	H11	111.490	H9	C8	S12	109.531
H10	C8	H11	109.881	H10	C8	S12	105.844
H11	C8	S12	109.999	O13	S12	O14	121.165

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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