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	hartrees
Energy at 0K	-657.155145
Energy at 298.15K	-657.164056
Nuclear repulsion energy	328.874380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3140	3.11
2	A	3502	3136	2.22
3	A	3495	3130	0.08
4	A	3483	3119	0.10
5	A	3363	3011	6.23
6	A	3339	2990	22.84
7	A	3289	2945	31.49
8	A	2326	2083	158.83
9	A	1736	1554	107.69
10	A	1635	1464	11.47
11	A	1618	1449	0.43
12	A	1589	1423	7.66
13	A	1585	1419	6.02
14	A	1573	1408	6.78
15	A	1334	1195	2.71
16	A	1305	1169	0.39
17	A	1196	1071	9.89
18	A	1169	1047	14.88
19	A	1088	974	35.99
20	A	1026	919	22.49
21	A	973	871	2.52
22	A	903	809	13.81
23	A	889	796	6.54
24	A	832	745	21.82
25	A	813	728	5.74
26	A	617	553	31.61
27	A	547	490	39.28
28	A	528	473	4.16
29	A	521	467	8.10
30	A	432	387	27.60
31	A	285	255	7.09
32	A	240	215	1.40
33	A	166	149	0.80
34	A	107	96	1.57
35	A	103	93	0.34
36	A	46	41	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.254	0.058	0.091
H2	1.500	-0.255	0.979
H3	2.966	-0.762	-0.065
H4	2.774	0.978	0.385
C5	1.310	0.242	-1.028
H6	1.321	-0.496	-1.844
H7	1.122	1.264	-1.389
C8	-1.317	1.559	0.117
H9	-1.485	1.920	-0.906
H10	-2.262	1.457	0.665
H11	-0.606	2.198	0.659
S12	-0.491	-0.209	-0.014
O13	0.168	-0.517	1.474
O14	-1.538	-1.247	-0.642

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.2062	1.0964	1.0967	1.4762	2.2184	2.2198	3.8741	4.2951	4.7634	3.6170	2.7604	2.5681	4.0768
H2	1.2062		1.8694	1.8693	2.0765	2.8389	2.8385	3.4596	4.1471	4.1457	3.2484	2.2257	1.4452	3.5836
H3	1.0964	1.8694		1.8068	2.1632	2.4377	3.0426	4.8746	5.2645	5.7264	4.6946	3.5013	3.2024	4.5666
H4	1.0967	1.8693	1.8068		2.1640	3.0413	2.4410	4.1407	4.5495	5.0672	3.6039	3.4970	3.1956	4.9593
C5	1.4762	2.0765	2.1632	2.1640		1.0997	1.1000	3.1537	3.2624	4.1357	3.2156	2.1153	2.8528	3.2362
H6	2.2184	2.8389	2.4377	3.0413	1.0997		1.8282	3.8765	3.8200	4.7907	4.1510	2.5913	3.5123	3.1910
H7	2.2198	2.8385	3.0426	2.4410	1.1000	1.8282		2.8817	2.7316	3.9639	2.8375	2.5811	3.5038	3.7329
C8	3.8741	3.4596	4.8746	4.1407	3.1537	3.8765	2.8817		1.0982	1.0979	1.0983	1.9560	2.8904	2.9149
H9	4.2951	4.1471	5.2645	4.5495	3.2624	3.8200	2.7316	1.0982		1.8134	1.8164	2.5137	3.7863	3.1782
H10	4.7634	4.1457	5.7264	5.0672	4.1357	4.7907	3.9639	1.0979	1.8134		1.8149	2.5248	3.2336	3.0888
H11	3.6170	3.2484	4.6946	3.6039	3.2156	4.1510	2.8375	1.0983	1.8164	1.8149		2.5016	2.9380	3.7976
S12	2.7604	2.2257	3.5013	3.4970	2.1153	2.5913	2.5811	1.9560	2.5137	2.5248	2.5016		1.6558	1.6020
O13	2.5681	1.4452	3.2024	3.1956	2.8528	3.5123	3.5038	2.8904	3.7863	3.2336	2.9380	1.6558		2.8138
O14	4.0768	3.5836	4.5666	4.9593	3.2362	3.1910	3.7329	2.9149	3.1782	3.0888	3.7976	1.6020	2.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.168	C1	C5	H7	118.279
C1	C5	S12	98.900	H2	C1	H3	108.458
H2	C1	H4	108.437	H2	C1	C5	100.975
H3	C1	H4	110.940	H3	C1	C5	113.639
H4	C1	C5	113.698	C5	S12	C8	101.468
C5	S12	O13	97.564	C5	S12	O14	120.423
H6	C5	H7	112.429	H6	C5	S12	102.802
H7	C5	S12	102.132	C8	S12	O13	106.010
C8	S12	O14	109.620	H9	C8	H10	111.326
H9	C8	H11	111.568	H9	C8	S12	107.427
H10	C8	H11	111.459	H10	C8	S12	108.225
H11	C8	S12	106.577	O13	S12	O14	119.461

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

using model chemistry: LSDA/STO-3G

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	-0.318
2	H	0.109
3	H	0.086
4	H	0.083
5	C	-0.223
6	H	0.095
7	H	0.088
8	C	-0.349
9	H	0.107
10	H	0.112
11	H	0.111
12	S	0.691
13	O	-0.287
14	O	-0.305

	x	y	z	Total
	-0.430	2.208	-1.031	2.474
CHELPG
AIM
ESP

	x	y	z
x	7.674	-0.024	0.080
y	-0.024	5.355	0.082
z	0.080	0.082	4.819

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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