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	hartrees
Energy at 0K	-665.620380
Energy at 298.15K	-665.631048
HF Energy	-665.620380
Nuclear repulsion energy	357.884904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	2993	4.05
2	A	3288	2981	2.67
3	A	3268	2962	16.82
4	A	3248	2944	5.54
5	A	3234	2931	23.99
6	A	3202	2902	3.20
7	A	3198	2899	2.73
8	A	3180	2882	22.30
9	A	1622	1470	6.67
10	A	1616	1465	6.92
11	A	1584	1435	5.35
12	A	1579	1431	2.46
13	A	1572	1425	2.16
14	A	1542	1398	2.09
15	A	1492	1352	59.77
16	A	1484	1345	239.36
17	A	1447	1311	34.02
18	A	1375	1246	8.16
19	A	1282	1162	206.34
20	A	1164	1055	1.42
21	A	1159	1050	5.55
22	A	1068	968	36.07
23	A	1058	959	4.27
24	A	1042	944	16.42
25	A	872	790	62.78
26	A	799	725	11.08
27	A	731	662	14.10
28	A	568	515	34.26
29	A	504	457	49.09
30	A	444	403	5.95
31	A	354	321	0.73
32	A	311	282	2.21
33	A	242	220	1.81
34	A	229	207	0.91
35	A	209	189	0.56
36	A	94	85	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.275	0.202	0.059
H2	2.273	0.012	1.122
H3	3.208	-0.158	-0.353
H4	2.239	1.271	-0.100
C5	1.117	-0.515	-0.619
H6	1.191	-1.588	-0.504
H7	1.044	-0.300	-1.676
C8	-0.833	1.539	-0.315
H9	-0.838	1.662	-1.387
H10	-1.814	1.740	0.089
H11	-0.101	2.173	0.159
S12	-0.486	-0.152	0.067
O13	-0.408	-0.267	1.490
O14	-1.439	-0.950	-0.636

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0796	1.0822	1.0820	1.5213	2.1670	2.1859	3.4037	3.7306	4.3685	3.0885	2.7831	3.0766	3.9502
H2	1.0796		1.7551	1.7549	2.1557	2.5252	3.0723	3.7477	4.3247	4.5562	3.3517	2.9585	2.7212	4.2190
H3	1.0822	1.7551		1.7454	2.1382	2.4775	2.5402	4.3830	4.5561	5.3869	4.0798	3.7180	4.0608	4.7229
H4	1.0820	1.7549	1.7454		2.1724	3.0724	2.5265	3.0910	3.3588	4.0845	2.5210	3.0787	3.4501	4.3306
C5	1.5213	2.1557	2.1382	2.1724		1.0823	1.0811	2.8479	3.0252	3.7646	3.0511	1.7808	2.6145	2.5929
H6	2.1670	2.5252	2.4775	3.0724	1.0823		1.7478	3.7298	3.9325	4.5228	4.0314	2.2807	2.8773	2.7095
H7	2.1859	3.0723	2.5402	2.5265	1.0811	1.7478		2.9594	2.7350	3.9301	3.2853	2.3244	3.4837	2.7699
C8	3.4037	3.7477	4.3830	3.0910	2.8479	3.7298	2.9594		1.0788	1.0800	1.0775	1.7679	2.5888	2.5826
H9	3.7306	4.3247	4.5561	3.3588	3.0252	3.9325	2.7350	1.0788		1.7707	1.7869	2.3516	3.4907	2.7844
H10	4.3685	4.5562	5.3869	4.0845	3.7646	4.5228	3.9301	1.0800	1.7707		1.7682	2.3111	2.8225	2.8112
H11	3.0885	3.3517	4.0798	2.5210	3.0511	4.0314	3.2853	1.0775	1.7869	1.7682		2.3576	2.7963	3.4894
S12	2.7831	2.9585	3.7180	3.0787	1.7808	2.2807	2.3244	1.7679	2.3516	2.3111	2.3576		1.4295	1.4288
O13	3.0766	2.7212	4.0608	3.4501	2.6145	2.8773	3.4837	2.5888	3.4907	2.8225	2.7963	1.4295		2.4595
O14	3.9502	4.2190	4.7229	4.3306	2.5929	2.7095	2.7699	2.5826	2.7844	2.8112	3.4894	1.4288	2.4595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.559	C1	C5	H7	113.184
C1	C5	S12	114.655	H2	C1	H3	108.555
H2	C1	H4	108.554	H2	C1	C5	110.814
H3	C1	H4	107.512	H3	C1	C5	109.270
H4	C1	C5	112.021	C5	S12	C8	106.744
C5	S12	O13	108.561	C5	S12	O14	107.262
H6	C5	H7	107.784	H6	C5	S12	102.878
H7	C5	S12	106.027	C8	S12	O13	107.655
C8	S12	O14	107.304	H9	C8	H10	110.216
H9	C8	H11	111.931	H9	C8	S12	108.982
H10	C8	H11	110.077	H10	C8	S12	105.948
H11	C8	S12	109.502	O13	S12	O14	118.737

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.200
2	H	0.099
3	H	0.073
4	H	0.051
5	C	-0.136
6	H	0.092
7	H	0.077
8	C	-0.277
9	H	0.098
10	H	0.115
11	H	0.100
12	S	1.130
13	O	-0.611
14	O	-0.612

	x	y	z	Total
	3.310	3.046	-2.179	4.998
CHELPG
AIM
ESP

	x	y	z
x	8.922	-0.173	0.086
y	-0.173	8.108	0.063
z	0.086	0.063	7.712

<r²>	187.380
(<r²>)^1/2	13.689

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

using model chemistry: HF/Def2TZVPP

States and conformations

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