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	hartrees
Energy at 0K	-663.673378
Energy at 298.15K	-663.682647
Nuclear repulsion energy	332.260236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3122	0.09
2	A	3147	3118	0.60
3	A	3113	3085	2.57
4	A	3067	3039	2.08
5	A	3059	3031	9.69
6	A	3038	3011	3.95
7	A	3026	2998	0.61
8	A	2985	2958	14.05
9	A	1520	1506	11.78
10	A	1508	1494	21.21
11	A	1466	1452	21.09
12	A	1460	1447	0.14
13	A	1450	1437	12.35
14	A	1416	1403	26.26
15	A	1302	1290	9.53
16	A	1244	1233	1.97
17	A	1237	1226	1.35
18	A	1104	1094	74.29
19	A	1053	1043	18.27
20	A	1031	1021	4.30
21	A	978	969	2.05
22	A	946	938	45.71
23	A	907	899	0.50
24	A	888	880	27.20
25	A	782	775	14.21
26	A	581	576	62.15
27	A	513	508	17.92
28	A	414	411	7.26
29	A	356	353	6.65
30	A	295	292	18.73
31	A	243	240	1.81
32	A	226	224	1.59
33	A	202	200	2.23
34	A	174	173	1.33
35	A	147	146	0.15
36	A	81	80	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.285	0.080	0.063
H2	2.087	-0.387	1.044
H3	3.263	-0.261	-0.317
H4	2.327	1.175	0.198
C5	1.170	-0.321	-0.896
H6	1.194	-1.387	-1.172
H7	1.064	0.309	-1.793
C8	-0.836	1.713	-0.126
H9	-1.053	1.896	-1.187
H10	-1.702	1.941	0.510
H11	0.065	2.239	0.220
S12	-0.508	-0.166	0.064
O13	-0.209	-0.474	1.613
O14	-1.644	-0.989	-0.709

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1048	1.1034	1.1038	1.5238	2.2062	2.2329	3.5270	3.9998	4.4220	3.1004	2.8036	2.9882	4.1439
H2	1.1048		1.8036	1.7922	2.1471	2.5905	3.0951	3.7842	4.4775	4.4784	3.4148	2.7826	2.3670	4.1659
H3	1.1034	1.8036		1.7898	2.1718	2.5060	2.7085	4.5532	4.9023	5.4935	4.0945	3.7913	3.9782	4.9758
H4	1.1038	1.7922	1.7898		2.1843	3.1182	2.5117	3.2242	3.7228	4.1125	2.4997	3.1388	3.3392	4.6119
C5	1.5238	2.1471	2.1718	2.1843		1.1014	1.1007	2.9588	3.1530	3.9167	3.0034	1.9398	2.8675	2.8986
H6	2.2062	2.5905	2.5060	3.1182	1.1014		1.8101	3.8500	3.9779	4.7206	4.0445	2.4317	3.2493	2.9024
H7	2.2329	3.0951	2.7085	2.5117	1.1007	1.8101		2.8915	2.7144	3.9518	2.9627	2.4789	3.7193	3.1924
C8	3.5270	3.7842	4.5532	3.2242	2.9588	3.8500	2.8915		1.0985	1.0982	1.0988	1.9172	2.8634	2.8799
H9	3.9998	4.4775	4.9023	3.7228	3.1530	3.9779	2.7144	1.0985		1.8174	1.8295	2.4730	3.7641	2.9836
H10	4.4220	4.4784	5.4935	4.1125	3.9167	4.7206	3.9518	1.0982	1.8174		1.8151	2.4623	3.0453	3.1734
H11	3.1004	3.4148	4.0945	2.4997	3.0034	4.0445	2.9627	1.0988	1.8295	1.8151		2.4774	3.0616	3.7685
S12	2.8036	2.7826	3.7913	3.1388	1.9398	2.4317	2.4789	1.9172	2.4730	2.4623	2.4774		1.6072	1.6013
O13	2.9882	2.3670	3.9782	3.3392	2.8675	3.2493	3.7193	2.8634	3.7641	3.0453	3.0616	1.6072		2.7775
O14	4.1439	4.1659	4.9758	4.6119	2.8986	2.9024	3.1924	2.8799	2.9836	3.1734	3.7685	1.6013	2.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.386	C1	C5	H7	115.656
C1	C5	S12	107.474	H2	C1	H3	109.526
H2	C1	H4	108.481	H2	C1	C5	108.483
H3	C1	H4	108.362	H3	C1	C5	110.492
H4	C1	C5	111.460	C5	S12	C8	100.191
C5	S12	O13	107.513	C5	S12	O14	109.510
H6	C5	H7	110.565	H6	C5	S12	102.667
H7	C5	S12	105.910	C8	S12	O13	108.349
C8	S12	O14	109.543	H9	C8	H10	111.656
H9	C8	H11	112.736	H9	C8	S12	107.027
H10	C8	H11	111.405	H10	C8	S12	106.286
H11	C8	S12	107.319	O13	S12	O14	119.917

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

using model chemistry: PBEPBE/3-21G

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	-0.628
2	H	0.255
3	H	0.233
4	H	0.213
5	C	-0.706
6	H	0.278
7	H	0.252
8	C	-0.901
9	H	0.256
10	H	0.280
11	H	0.257
12	S	1.246
13	O	-0.520
14	O	-0.516

	x	y	z	Total
	2.717	3.206	-2.081	4.689
CHELPG
AIM
ESP

	x	y	z
x	9.714	-0.230	0.089
y	-0.230	8.306	0.069
z	0.089	0.069	7.812

<r²>	206.938
(<r²>)^1/2	14.385

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

using model chemistry: PBEPBE/3-21G

States and conformations

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