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	hartrees
Energy at 0K	-667.769685
Energy at 298.15K	-667.779744
Nuclear repulsion energy	351.782068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3061	2.56
2	A	3167	3056	1.07
3	A	3142	3032	8.82
4	A	3119	3010	9.04
5	A	3108	2999	9.75
6	A	3065	2958	1.18
7	A	3063	2956	5.47
8	A	3049	2942	16.05
9	A	1503	1450	5.53
10	A	1497	1444	6.63
11	A	1458	1407	4.08
12	A	1455	1404	3.09
13	A	1447	1396	1.76
14	A	1412	1362	1.30
15	A	1361	1313	174.05
16	A	1337	1290	17.70
17	A	1297	1252	12.47
18	A	1260	1216	5.52
19	A	1155	1115	134.99
20	A	1073	1036	1.60
21	A	1055	1018	4.14
22	A	985	951	2.95
23	A	956	923	33.86
24	A	949	915	6.40
25	A	789	762	46.00
26	A	711	686	26.82
27	A	638	615	13.22
28	A	494	476	17.82
29	A	442	427	25.49
30	A	394	380	5.20
31	A	309	298	0.69
32	A	280	270	1.58
33	A	219	211	1.70
34	A	205	198	0.92
35	A	181	175	0.16
36	A	84	81	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	2.282	0.171	0.059
H2	2.264	-0.061	1.126
H3	3.229	-0.182	-0.359
H4	2.254	1.258	-0.059
C5	1.117	-0.509	-0.654
H6	1.177	-1.600	-0.584
H7	1.045	-0.248	-1.713
C8	-0.790	1.578	-0.296
H9	-0.796	1.723	-1.377
H10	-1.773	1.808	0.119
H11	-0.028	2.192	0.186
S12	-0.503	-0.159	0.075
O13	-0.390	-0.291	1.513
O14	-1.482	-0.932	-0.662

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0920	1.0939	1.0941	1.5258	2.1840	2.2008	3.3978	3.7348	4.3735	3.0724	2.8047	3.0776	3.9875
H2	1.0920		1.7754	1.7732	2.1640	2.5441	3.0949	3.7466	4.3376	4.5611	3.3486	2.9617	2.6925	4.2406
H3	1.0939	1.7754		1.7649	2.1579	2.5046	2.5702	4.3884	4.5686	5.4048	4.0677	3.7576	4.0770	4.7799
H4	1.0941	1.7732	1.7649		2.1842	3.0990	2.5422	3.0702	3.3554	4.0684	2.4785	3.1030	3.4448	4.3720
C5	1.5258	2.1640	2.1579	2.1842		1.0945	1.0937	2.8499	3.0280	3.7838	3.0517	1.8103	2.6485	2.6326
H6	2.1840	2.5441	2.5046	3.0990	1.0945		1.7669	3.7488	3.9457	4.5617	4.0526	2.3093	2.9271	2.7426
H7	2.2008	3.0949	2.5702	2.5422	1.0937	1.7669		2.9513	2.7183	3.9401	3.2727	2.3667	3.5316	2.8214
C8	3.3978	3.7466	4.3884	3.0702	2.8499	3.7488	2.9513		1.0908	1.0915	1.0904	1.7994	2.6321	2.6289
H9	3.7348	4.3376	4.5686	3.3554	3.0280	3.9457	2.7183	1.0908		1.7889	1.8038	2.3952	3.5465	2.8339
H10	4.3735	4.5611	5.4048	4.0684	3.7838	4.5617	3.9401	1.0915	1.7889		1.7874	2.3414	2.8740	2.8632
H11	3.0724	3.3486	4.0677	2.4785	3.0517	4.0526	3.2727	1.0904	1.8038	1.7874		2.4006	2.8382	3.5475
S12	2.8047	2.9617	3.7576	3.1030	1.8103	2.3093	2.3667	1.7994	2.3952	2.3414	2.4006		1.4491	1.4480
O13	3.0776	2.6925	4.0770	3.4448	2.6485	2.9271	3.5316	2.6321	3.5465	2.8740	2.8382	1.4491		2.5160
O14	3.9875	4.2406	4.7799	4.3720	2.6326	2.7426	2.8214	2.6289	2.8339	2.8632	3.5475	1.4480	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.863	C1	C5	H7	113.290
C1	C5	S12	114.164	H2	C1	H3	108.622
H2	C1	H4	108.418	H2	C1	C5	110.421
H3	C1	H4	107.543	H3	C1	C5	109.823
H4	C1	C5	111.911	C5	S12	C8	104.284
C5	S12	O13	108.189	C5	S12	O14	107.279
H6	C5	H7	107.695	H6	C5	S12	102.503
H7	C5	S12	106.552	C8	S12	O13	107.760
C8	S12	O14	107.616	H9	C8	H10	110.122
H9	C8	H11	111.580	H9	C8	S12	109.485
H10	C8	H11	110.015	H10	C8	S12	105.554
H11	C8	S12	109.908	O13	S12	O14	120.567

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.405
2	H	0.162
3	H	0.131
4	H	0.126
5	C	-0.251
6	H	0.161
7	H	0.139
8	C	-0.453
9	H	0.157
10	H	0.179
11	H	0.159
12	S	0.501
13	O	-0.303
14	O	-0.303

	x	y	z	Total
	2.830	2.681	-1.982	4.373
CHELPG
AIM
ESP

	x	y	z
x	9.173	-0.230	0.016
y	-0.230	8.157	0.023
z	0.016	0.023	7.676

<r²>	191.237
(<r²>)^1/2	13.829

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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