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	hartrees
Energy at 0K	-666.378572
Energy at 298.15K	-666.388915
HF Energy	-665.425776
Nuclear repulsion energy	352.391145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3046	1.02
2	A	3238	3038	0.65
3	A	3217	3018	5.61
4	A	3197	3000	10.75
5	A	3186	2990	4.77
6	A	3136	2942	1.45
7	A	3135	2941	2.75
8	A	3119	2927	12.57
9	A	1564	1467	9.45
10	A	1558	1462	9.65
11	A	1523	1429	11.94
12	A	1516	1422	4.49
13	A	1511	1418	4.57
14	A	1478	1386	2.33
15	A	1426	1338	27.12
16	A	1399	1312	147.49
17	A	1369	1285	94.30
18	A	1313	1232	9.25
19	A	1190	1116	165.66
20	A	1122	1053	1.05
21	A	1115	1047	14.46
22	A	1041	977	15.53
23	A	1023	960	14.69
24	A	1014	951	14.46
25	A	841	789	64.43
26	A	774	727	14.63
27	A	699	656	12.69
28	A	519	487	26.85
29	A	462	434	40.20
30	A	418	392	8.65
31	A	327	307	1.25
32	A	292	274	1.79
33	A	231	217	2.25
34	A	219	206	0.95
35	A	201	189	0.38
36	A	88	83	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.263	0.164	0.044
H2	2.255	-0.025	1.119
H3	3.203	-0.211	-0.371
H4	2.232	1.245	-0.122
C5	1.094	-0.546	-0.628
H6	1.159	-1.631	-0.501
H7	1.032	-0.340	-1.701
C8	-0.749	1.567	-0.318
H9	-0.735	1.704	-1.400
H10	-1.737	1.821	0.074
H11	0.010	2.180	0.170
S12	-0.500	-0.151	0.077
O13	-0.391	-0.260	1.522
O14	-1.492	-0.919	-0.657

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0920	1.0933	1.0938	1.5236	2.1770	2.1939	3.3432	3.6675	4.3298	3.0265	2.7816	3.0677	3.9708
H2	1.0920		1.7762	1.7756	2.1610	2.5311	3.0896	3.6914	4.2756	4.5203	3.2870	2.9483	2.6867	4.2418
H3	1.0933	1.7762		1.7672	2.1503	2.4925	2.5490	4.3342	4.4985	5.3596	4.0257	3.7304	4.0624	4.7566
H4	1.0938	1.7756	1.7672		2.1809	3.0929	2.5385	3.0055	3.2640	4.0153	2.4290	3.0747	3.4420	4.3403
C5	1.5236	2.1610	2.1503	2.1809		1.0946	1.0940	2.8212	3.0010	3.7559	3.0401	1.7871	2.6286	2.6134
H6	2.1770	2.5311	2.4925	3.0929	1.0946		1.7668	3.7285	3.9392	4.5418	4.0366	2.2965	2.8937	2.7491
H7	2.1939	3.0896	2.5490	2.5385	1.0940	1.7668		2.9529	2.7183	3.9343	3.3003	2.3537	3.5233	2.7917
C8	3.3432	3.6914	4.3342	3.0055	2.8212	3.7285	2.9529		1.0913	1.0919	1.0908	1.7807	2.6175	2.6164
H9	3.6675	4.2756	4.4985	3.2640	3.0010	3.9392	2.7183	1.0913		1.7858	1.8022	2.3832	3.5377	2.8291
H10	4.3298	4.5203	5.3596	4.0153	3.7559	4.5418	3.9343	1.0919	1.7858		1.7854	2.3278	2.8701	2.8458
H11	3.0265	3.2870	4.0257	2.4290	3.0401	4.0366	3.3003	1.0908	1.8022	1.7854		2.3883	2.8181	3.5414
S12	2.7816	2.9483	3.7304	3.0747	1.7871	2.2965	2.3537	1.7807	2.3832	2.3278	2.3883		1.4534	1.4530
O13	3.0677	2.6867	4.0624	3.4420	2.6286	2.8937	3.5233	2.6175	3.5377	2.8701	2.8181	1.4534		2.5285
O14	3.9708	4.2418	4.7566	4.3403	2.6134	2.7491	2.7917	2.6164	2.8291	2.8458	3.5414	1.4530	2.5285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.456	C1	C5	H7	112.858
C1	C5	S12	114.082	H2	C1	H3	108.739
H2	C1	H4	108.651	H2	C1	C5	110.334
H3	C1	H4	107.809	H3	C1	C5	109.408
H4	C1	C5	111.818	C5	S12	C8	104.507
C5	S12	O13	107.976	C5	S12	O14	107.073
H6	C5	H7	107.667	H6	C5	S12	103.030
H7	C5	S12	107.090	C8	S12	O13	107.633
C8	S12	O14	107.587	H9	C8	H10	109.765
H9	C8	H11	111.359	H9	C8	S12	109.819
H10	C8	H11	109.770	H10	C8	S12	105.751
H11	C8	S12	110.224	O13	S12	O14	120.918

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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