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	hartrees
Energy at 0K	-667.716057
Energy at 298.15K	-667.726338
HF Energy	-667.716057
Nuclear repulsion energy	352.326073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3059	1.40
2	A	3191	3053	0.62
3	A	3162	3025	8.51
4	A	3146	3009	3.75
5	A	3136	2999	14.13
6	A	3089	2955	3.79
7	A	3084	2949	1.73
8	A	3065	2932	16.06
9	A	1512	1447	9.17
10	A	1504	1439	11.88
11	A	1468	1404	11.10
12	A	1459	1395	5.95
13	A	1451	1388	5.00
14	A	1424	1362	1.79
15	A	1366	1307	100.20
16	A	1359	1300	139.40
17	A	1319	1262	28.00
18	A	1271	1216	7.46
19	A	1160	1110	176.31
20	A	1092	1045	1.50
21	A	1076	1030	7.09
22	A	1003	959	3.51
23	A	979	936	17.30
24	A	973	931	22.61
25	A	812	776	52.11
26	A	738	705	29.12
27	A	658	630	13.61
28	A	502	480	24.80
29	A	454	435	36.08
30	A	406	389	7.75
31	A	327	313	0.95
32	A	290	278	1.61
33	A	248	238	2.84
34	A	221	211	0.74
35	A	172	164	0.93
36	A	104	100	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	0.170	0.047
H2	2.256	-0.031	1.119
H3	3.213	-0.191	-0.365
H4	2.231	1.251	-0.105
C5	1.110	-0.538	-0.639
H6	1.173	-1.623	-0.525
H7	1.033	-0.316	-1.706
C8	-0.775	1.570	-0.324
H9	-0.782	1.690	-1.407
H10	-1.753	1.814	0.088
H11	-0.008	2.184	0.147
S12	-0.498	-0.153	0.075
O13	-0.384	-0.255	1.527
O14	-1.494	-0.937	-0.646

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0906	1.0916	1.0923	1.5203	2.1771	2.1978	3.3697	3.7054	4.3442	3.0407	2.7846	3.0668	3.9823
H2	1.0906		1.7719	1.7724	2.1587	2.5317	3.0907	3.7191	4.3100	4.5321	3.3132	2.9475	2.6811	4.2428
H3	1.0916	1.7719		1.7632	2.1483	2.4976	2.5617	4.3588	4.5371	5.3740	4.0339	3.7365	4.0643	4.7739
H4	1.0923	1.7724	1.7632		2.1774	3.0910	2.5400	3.0306	3.3121	4.0284	2.4388	3.0744	3.4308	4.3542
C5	1.5203	2.1587	2.1483	2.1774		1.0925	1.0918	2.8451	3.0227	3.7759	3.0454	1.8012	2.6472	2.6350
H6	2.1771	2.5317	2.4976	3.0910	1.0925		1.7663	3.7447	3.9465	4.5543	4.0412	2.3040	2.9167	2.7559
H7	2.1978	3.0907	2.5617	2.5400	1.0918	1.7663		2.9551	2.7225	3.9391	3.2806	2.3543	3.5305	2.8101
C8	3.3697	3.7191	4.3588	3.0306	2.8451	3.7447	2.9551		1.0892	1.0896	1.0889	1.7907	2.6288	2.6282
H9	3.7054	4.3100	4.5371	3.3121	3.0227	3.9465	2.7225	1.0892		1.7868	1.8044	2.3830	3.5429	2.8266
H10	4.3442	4.5321	5.3740	4.0284	3.7759	4.5543	3.9391	1.0896	1.7868		1.7846	2.3335	2.8675	2.8589
H11	3.0407	3.3132	4.0339	2.4388	3.0454	4.0412	3.2806	1.0889	1.8044	1.7846		2.3888	2.8270	3.5462
S12	2.7846	2.9475	3.7365	3.0744	1.8012	2.3040	2.3543	1.7907	2.3830	2.3335	2.3888		1.4598	1.4588
O13	3.0668	2.6811	4.0643	3.4308	2.6472	2.9167	3.5305	2.6288	3.5429	2.8675	2.8270	1.4598		2.5344
O14	3.9823	4.2428	4.7739	4.3542	2.6350	2.7559	2.8101	2.6282	2.8266	2.8589	3.5462	1.4588	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.825	C1	C5	H7	113.562
C1	C5	S12	113.664	H2	C1	H3	108.581
H2	C1	H4	108.576	H2	C1	C5	110.462
H3	C1	H4	107.683	H3	C1	C5	109.579
H4	C1	C5	111.864	C5	S12	C8	104.759
C5	S12	O13	108.080	C5	S12	O14	107.390
H6	C5	H7	107.924	H6	C5	S12	102.777
H7	C5	S12	106.335	C8	S12	O13	107.506
C8	S12	O14	107.516	H9	C8	H10	110.190
H9	C8	H11	111.881	H9	C8	S12	109.241
H10	C8	H11	110.013	H10	C8	S12	105.632
H11	C8	S12	109.689	O13	S12	O14	120.532

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

using model chemistry: wB97X-D/6-311G**

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	-0.339
2	H	0.166
3	H	0.139
4	H	0.124
5	C	-0.449
6	H	0.205
7	H	0.178
8	C	-0.502
9	H	0.171
10	H	0.200
11	H	0.174
12	S	0.948
13	O	-0.509
14	O	-0.505

	x	y	z	Total
	3.332	3.011	-2.322	5.055
CHELPG
AIM
ESP

	x	y	z
x	9.143	-0.169	0.059
y	-0.169	8.257	0.040
z	0.059	0.040	7.835

<r²>	190.760
(<r²>)^1/2	13.812

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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