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	hartrees
Energy at 0K	-667.665622
Energy at 298.15K	-667.675789
Nuclear repulsion energy	351.263306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3064	1.03
2	A	3215	3059	0.87
3	A	3188	3034	6.09
4	A	3169	3015	7.91
5	A	3158	3005	7.55
6	A	3105	2954	3.80
7	A	3101	2951	1.66
8	A	3086	2936	15.41
9	A	1519	1445	8.81
10	A	1513	1439	9.81
11	A	1474	1403	10.53
12	A	1470	1399	3.76
13	A	1465	1394	4.41
14	A	1427	1358	2.03
15	A	1366	1300	54.95
16	A	1358	1292	153.80
17	A	1317	1253	29.62
18	A	1273	1211	7.40
19	A	1156	1100	149.42
20	A	1096	1043	2.64
21	A	1073	1021	6.43
22	A	1006	957	3.72
23	A	980	932	30.81
24	A	973	925	12.53
25	A	809	770	59.42
26	A	739	703	22.02
27	A	662	630	13.24
28	A	499	475	20.72
29	A	443	422	30.07
30	A	401	382	7.92
31	A	312	297	1.05
32	A	283	269	1.51
33	A	227	216	2.09
34	A	208	198	1.07
35	A	198	188	0.10
36	A	87	83	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.272	0.169	0.046
H2	2.257	-0.031	1.118
H3	3.216	-0.199	-0.362
H4	2.248	1.251	-0.106
C5	1.112	-0.528	-0.640
H6	1.172	-1.615	-0.536
H7	1.040	-0.303	-1.707
C8	-0.782	1.570	-0.324
H9	-0.797	1.697	-1.406
H10	-1.761	1.812	0.092
H11	-0.019	2.192	0.142
S12	-0.499	-0.153	0.077
O13	-0.383	-0.257	1.532
O14	-1.490	-0.945	-0.652

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0910	1.0922	1.0926	1.5175	2.1753	2.1943	3.3807	3.7225	4.3550	3.0576	2.7900	3.0729	3.9855
H2	1.0910		1.7720	1.7722	2.1562	2.5341	3.0883	3.7250	4.3214	4.5373	3.3269	2.9481	2.6815	4.2434
H3	1.0922	1.7720		1.7622	2.1477	2.4925	2.5606	4.3725	4.5590	5.3870	4.0540	3.7411	4.0678	4.7738
H4	1.0926	1.7722	1.7622		2.1774	3.0913	2.5376	3.0549	3.3403	4.0526	2.4668	3.0904	3.4468	4.3697
C5	1.5175	2.1562	2.1477	2.1774		1.0936	1.0928	2.8444	3.0295	3.7770	3.0477	1.8027	2.6514	2.6354
H6	2.1753	2.5341	2.4925	3.0913	1.0936		1.7637	3.7428	3.9495	4.5543	4.0458	2.3031	2.9225	2.7478
H7	2.1943	3.0883	2.5606	2.5376	1.0928	1.7637		2.9570	2.7318	3.9441	3.2811	2.3608	3.5388	2.8155
C8	3.3807	3.7250	4.3725	3.0549	2.8444	3.7428	2.9570		1.0896	1.0902	1.0893	1.7918	2.6347	2.6333
H9	3.7225	4.3214	4.5590	3.3403	3.0295	3.9495	2.7318	1.0896		1.7850	1.8017	2.3893	3.5524	2.8333
H10	4.3550	4.5373	5.3870	4.0526	3.7770	4.5543	3.9441	1.0902	1.7850		1.7834	2.3358	2.8729	2.8687
H11	3.0576	3.3269	4.0540	2.4668	3.0477	4.0458	3.2811	1.0893	1.8017	1.7834		2.3945	2.8391	3.5545
S12	2.7900	2.9481	3.7411	3.0904	1.8027	2.3031	2.3608	1.7918	2.3893	2.3358	2.3945		1.4638	1.4631
O13	3.0729	2.6815	4.0678	3.4468	2.6514	2.9225	3.5388	2.6347	3.5524	2.8729	2.8391	1.4638		2.5437
O14	3.9855	4.2434	4.7738	4.3697	2.6354	2.7478	2.8155	2.6333	2.8333	2.8687	3.5545	1.4631	2.5437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.808	C1	C5	H7	113.408
C1	C5	S12	114.068	H2	C1	H3	108.523
H2	C1	H4	108.508	H2	C1	C5	110.438
H3	C1	H4	107.530	H3	C1	C5	109.694
H4	C1	C5	112.039	C5	S12	C8	104.619
C5	S12	O13	108.071	C5	S12	O14	107.147
H6	C5	H7	107.543	H6	C5	S12	102.578
H7	C5	S12	106.657	C8	S12	O13	107.626
C8	S12	O14	107.574	H9	C8	H10	109.946
H9	C8	H11	111.569	H9	C8	S12	109.623
H10	C8	H11	109.819	H10	C8	S12	105.693
H11	C8	S12	110.025	O13	S12	O14	120.701

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

using model chemistry: mPW1PW91/6-31G**

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	-0.418
2	H	0.184
3	H	0.156
4	H	0.142
5	C	-0.462
6	H	0.206
7	H	0.181
8	C	-0.596
9	H	0.183
10	H	0.210
11	H	0.184
12	S	1.125
13	O	-0.550
14	O	-0.545

	x	y	z	Total
	3.074	2.842	-2.193	4.726
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	191.201
(<r²>)^1/2	13.828

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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