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	hartrees
Energy at 0K	-667.778889
Energy at 298.15K	-667.789117
HF Energy	-667.778889
Nuclear repulsion energy	353.396508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3057	1.19
2	A	3192	3052	0.68
3	A	3163	3024	8.47
4	A	3146	3008	3.35
5	A	3136	2998	12.55
6	A	3091	2955	3.73
7	A	3086	2950	1.58
8	A	3068	2933	16.10
9	A	1518	1451	7.22
10	A	1505	1439	8.82
11	A	1473	1408	7.00
12	A	1459	1395	3.96
13	A	1453	1389	1.76
14	A	1422	1360	2.47
15	A	1379	1318	220.68
16	A	1353	1294	26.95
17	A	1313	1255	12.81
18	A	1271	1215	6.22
19	A	1182	1130	152.30
20	A	1086	1038	2.14
21	A	1073	1026	3.61
22	A	1000	956	2.81
23	A	972	929	1.10
24	A	966	924	40.94
25	A	812	776	48.96
26	A	738	706	27.03
27	A	661	631	14.61
28	A	506	484	21.77
29	A	452	432	32.14
30	A	406	388	5.44
31	A	326	312	0.76
32	A	286	273	1.60
33	A	241	231	2.39
34	A	215	206	0.59
35	A	152	145	1.42
36	A	100	96	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	0.168	0.054
H2	2.249	-0.022	1.125
H3	3.210	-0.200	-0.349
H4	2.237	1.246	-0.108
C5	1.112	-0.537	-0.632
H6	1.169	-1.620	-0.514
H7	1.040	-0.318	-1.696
C8	-0.764	1.572	-0.311
H9	-0.764	1.702	-1.390
H10	-1.742	1.812	0.099
H11	0.003	2.173	0.170
S12	-0.496	-0.151	0.071
O13	-0.407	-0.274	1.518
O14	-1.489	-0.923	-0.660

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0879	1.0891	1.0896	1.5179	2.1745	2.1927	3.3610	3.6915	4.3339	3.0271	2.7826	3.0811	3.9766
H2	1.0879		1.7686	1.7680	2.1550	2.5312	3.0836	3.6990	4.2865	4.5106	3.2828	2.9437	2.6967	4.2392
H3	1.0891	1.7686		1.7590	2.1438	2.4921	2.5573	4.3516	4.5270	5.3641	4.0235	3.7305	4.0712	4.7644
H4	1.0896	1.7680	1.7590		2.1725	3.0850	2.5304	3.0260	3.2955	4.0248	2.4354	3.0750	3.4559	4.3463
C5	1.5179	2.1550	2.1438	2.1725		1.0901	1.0892	2.8413	3.0180	3.7684	3.0364	1.7969	2.6451	2.6293
H6	2.1745	2.5312	2.4921	3.0850	1.0901		1.7628	3.7370	3.9414	4.5419	4.0266	2.2958	2.9022	2.7514
H7	2.1927	3.0836	2.5573	2.5304	1.0892	1.7628		2.9572	2.7252	3.9369	3.2807	2.3469	3.5247	2.7982
C8	3.3610	3.6990	4.3516	3.0260	2.8413	3.7370	2.9572		1.0867	1.0873	1.0863	1.7854	2.6232	2.6212
H9	3.6915	4.2865	4.5270	3.2955	3.0180	3.9414	2.7252	1.0867		1.7851	1.8007	2.3746	3.5337	2.8185
H10	4.3339	4.5106	5.3641	4.0248	3.7684	4.5419	3.9369	1.0873	1.7851		1.7829	2.3257	2.8546	2.8498
H11	3.0271	3.2828	4.0235	2.4354	3.0364	4.0266	3.2807	1.0863	1.8007	1.7829		2.3794	2.8238	3.5351
S12	2.7826	2.9437	3.7305	3.0750	1.7969	2.2958	2.3469	1.7854	2.3746	2.3257	2.3794		1.4551	1.4542
O13	3.0811	2.6967	4.0712	3.4559	2.6451	2.9022	3.5247	2.6232	3.5337	2.8546	2.8238	1.4551		2.5173
O14	3.9766	4.2392	4.7644	4.3463	2.6293	2.7514	2.7982	2.6212	2.8185	2.8498	3.5351	1.4542	2.5173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.927	C1	C5	H7	113.478
C1	C5	S12	113.896	H2	C1	H3	108.662
H2	C1	H4	108.573	H2	C1	C5	110.492
H3	C1	H4	107.679	H3	C1	C5	109.539
H4	C1	C5	111.803	C5	S12	C8	104.959
C5	S12	O13	108.396	C5	S12	O14	107.480
H6	C5	H7	107.969	H6	C5	S12	102.584
H7	C5	S12	106.210	C8	S12	O13	107.655
C8	S12	O14	107.581	H9	C8	H10	110.388
H9	C8	H11	111.925	H9	C8	S12	109.106
H10	C8	H11	110.213	H10	C8	S12	105.517
H11	C8	S12	109.482	O13	S12	O14	119.823

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.286
2	H	0.122
3	H	0.105
4	H	0.092
5	C	-0.214
6	H	0.125
7	H	0.120
8	C	-0.288
9	H	0.108
10	H	0.127
11	H	0.112
12	S	0.808
13	O	-0.468
14	O	-0.463

	x	y	z	Total
	3.191	2.794	-2.072	4.720
CHELPG
AIM
ESP

	x	y	z
x	9.688	-0.195	0.090
y	-0.195	8.749	0.060
z	0.090	0.060	8.255

<r²>	189.596
(<r²>)^1/2	13.769

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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