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	hartrees
Energy at 0K	-63.827788
Energy at 298.15K	-63.837679
Nuclear repulsion energy	145.278407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3065	5.92
2	A	3156	3059	3.19
3	A	3128	3032	18.02
4	A	3109	3014	3.76
5	A	3092	2997	24.82
6	A	3055	2961	6.17
7	A	3050	2957	3.65
8	A	3032	2939	23.74
9	A	1513	1467	6.31
10	A	1508	1462	10.63
11	A	1469	1424	11.15
12	A	1463	1419	1.84
13	A	1458	1414	5.05
14	A	1420	1377	2.44
15	A	1349	1308	10.74
16	A	1308	1268	19.43
17	A	1267	1228	82.81
18	A	1250	1212	112.41
19	A	1099	1065	118.54
20	A	1069	1036	1.87
21	A	1045	1013	43.31
22	A	974	945	7.50
23	A	961	932	12.98
24	A	953	924	10.44
25	A	783	759	37.88
26	A	703	681	32.44
27	A	615	597	10.52
28	A	468	453	20.24
29	A	419	407	32.34
30	A	376	365	7.95
31	A	298	289	1.00
32	A	269	261	1.41
33	A	218	211	2.00
34	A	197	191	0.89
35	A	171	166	0.23
36	A	78	75	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.214	0.203	0.049
H2	2.217	0.017	1.128
H3	3.170	-0.140	-0.364
H4	2.150	1.285	-0.119
C5	1.063	-0.556	-0.631
H6	1.157	-1.641	-0.503
H7	0.976	-0.346	-1.703
C8	-0.941	1.537	-0.306
H9	-0.927	1.667	-1.391
H10	-1.945	1.729	0.085
H11	-0.213	2.183	0.192
S12	-0.594	-0.215	0.099
O13	-0.480	-0.320	1.578
O14	-1.580	-1.046	-0.640

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0945	1.0973	1.0968	1.5367	2.1963	2.2144	3.4436	3.7529	4.4297	3.1352	2.8395	3.1416	4.0534
H2	1.0945		1.7778	1.7795	2.1797	2.5562	3.1121	3.7865	4.3536	4.6192	3.3870	3.0024	2.7552	4.3213
H3	1.0973	1.7778		1.7697	2.1639	2.5154	2.5784	4.4408	4.5946	5.4644	4.1417	3.7939	4.1393	4.8440
H4	1.0968	1.7795	1.7697		2.1981	3.1140	2.5589	3.1071	3.3518	4.1238	2.5471	3.1352	3.5181	4.4297
C5	1.5367	2.1797	2.1639	2.1981		1.0966	1.0962	2.9164	3.0797	3.8449	3.1317	1.8434	2.7055	2.6888
H6	2.1963	2.5562	2.5154	3.1140	1.0966		1.7746	3.8133	4.0096	4.6178	4.1210	2.3375	2.9594	2.8041
H7	2.2144	3.1121	2.5784	2.5589	1.0962	1.7746		3.0294	2.7884	4.0047	3.3767	2.3946	3.5906	2.8559
C8	3.4436	3.7865	4.4408	3.1071	2.9164	3.8133	3.0294		1.0935	1.0939	1.0928	1.8313	2.6856	2.6823
H9	3.7529	4.3536	4.5946	3.3518	3.0797	4.0096	2.7884	1.0935		1.7940	1.8114	2.4240	3.6014	2.8905
H10	4.4297	4.6192	5.4644	4.1238	3.8449	4.6178	4.0047	1.0939	1.7940		1.7931	2.3670	2.9284	2.8918
H11	3.1352	3.3870	4.1417	2.5471	3.1317	4.1210	3.3767	1.0928	1.8114	1.7931		2.4296	2.8741	3.6040
S12	2.8395	3.0024	3.7939	3.1352	1.8434	2.3375	2.3946	1.8313	2.4240	2.3670	2.4296		1.4873	1.4867
O13	3.1416	2.7552	4.1393	3.5181	2.7055	2.9594	3.5906	2.6856	3.6014	2.9284	2.8741	1.4873		2.5806
O14	4.0534	4.3213	4.8440	4.4297	2.6888	2.8041	2.8559	2.6823	2.8905	2.8918	3.6040	1.4867	2.5806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.946	C1	C5	H7	113.445
C1	C5	S12	113.983	H2	C1	H3	108.414
H2	C1	H4	108.598	H2	C1	C5	110.750
H3	C1	H4	107.530	H3	C1	C5	109.346
H4	C1	C5	112.085	C5	S12	C8	105.055
C5	S12	O13	108.167	C5	S12	O14	107.205
H6	C5	H7	108.049	H6	C5	S12	102.330
H7	C5	S12	106.298	C8	S12	O13	107.598
C8	S12	O14	107.428	H9	C8	H10	110.205
H9	C8	H11	111.891	H9	C8	S12	109.337
H10	C8	H11	110.172	H10	C8	S12	105.233
H11	C8	S12	109.787	O13	S12	O14	120.395

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

using model chemistry: B3LYP/CEP-121G*

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	-0.547
2	H	0.210
3	H	0.189
4	H	0.167
5	C	-0.393
6	H	0.221
7	H	0.195
8	C	-0.627
9	H	0.198
10	H	0.227
11	H	0.202
12	S	0.848
13	O	-0.451
14	O	-0.438

	x	y	z	Total
	3.158	3.025	-2.290	4.936
CHELPG
AIM
ESP

	x	y	z
x	9.930	-0.238	0.056
y	-0.238	8.888	0.041
z	0.056	0.041	8.404

<r²>	160.018
(<r²>)^1/2	12.650

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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