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	hartrees
Energy at 0K	-667.740975
Energy at 298.15K	-667.751171
Nuclear repulsion energy	352.112929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3058	2.18
2	A	3196	3050	1.02
3	A	3170	3025	10.13
4	A	3149	3006	6.41
5	A	3139	2995	14.11
6	A	3094	2953	4.41
7	A	3091	2950	2.52
8	A	3074	2934	17.79
9	A	1523	1454	10.33
10	A	1520	1451	13.30
11	A	1478	1410	15.22
12	A	1475	1408	4.00
13	A	1467	1400	4.02
14	A	1433	1368	3.20
15	A	1372	1310	29.41
16	A	1350	1288	146.99
17	A	1319	1259	80.61
18	A	1282	1224	10.50
19	A	1148	1095	167.30
20	A	1099	1049	1.88
21	A	1078	1029	12.33
22	A	1007	961	3.62
23	A	984	940	28.33
24	A	976	932	12.57
25	A	805	769	57.20
26	A	734	701	24.73
27	A	657	627	12.54
28	A	496	473	22.95
29	A	447	426	33.89
30	A	401	382	8.05
31	A	315	301	1.02
32	A	286	273	1.64
33	A	231	221	2.11
34	A	209	200	1.12
35	A	197	188	0.14
36	A	90	86	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	2.266	0.170	0.047
H2	2.265	-0.048	1.115
H3	3.213	-0.177	-0.371
H4	2.231	1.254	-0.082
C5	1.112	-0.526	-0.644
H6	1.170	-1.612	-0.544
H7	1.036	-0.296	-1.708
C8	-0.783	1.568	-0.319
H9	-0.785	1.702	-1.399
H10	-1.767	1.799	0.084
H11	-0.033	2.192	0.162
S12	-0.498	-0.155	0.076
O13	-0.380	-0.261	1.525
O14	-1.487	-0.941	-0.648

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0896	1.0914	1.0916	1.5148	2.1740	2.1936	3.3741	3.7076	4.3502	3.0636	2.7835	3.0618	3.9755
H2	1.0896		1.7668	1.7687	2.1562	2.5287	3.0885	3.7357	4.3222	4.5532	3.3472	2.9534	2.6853	4.2404
H3	1.0914	1.7668		1.7590	2.1472	2.5017	2.5575	4.3603	4.5353	5.3772	4.0535	3.7376	4.0633	4.7693
H4	1.0916	1.7687	1.7590		2.1759	3.0902	2.5445	3.0396	3.3216	4.0392	2.4630	3.0753	3.4203	4.3545
C5	1.5148	2.1562	2.1472	2.1759		1.0923	1.0914	2.8420	3.0211	3.7711	3.0567	1.8018	2.6454	2.6314
H6	2.1740	2.5287	2.5017	3.0902	1.0923		1.7614	3.7385	3.9409	4.5451	4.0514	2.3003	2.9172	2.7426
H7	2.1936	3.0885	2.5575	2.5445	1.0914	1.7614		2.9518	2.7208	3.9321	3.2911	2.3572	3.5297	2.8112
C8	3.3741	3.7357	4.3603	3.0396	2.8420	3.7385	2.9518		1.0881	1.0889	1.0877	1.7904	2.6285	2.6267
H9	3.7076	4.3222	4.5353	3.3216	3.0211	3.9409	2.7208	1.0881		1.7818	1.8012	2.3882	3.5447	2.8350
H10	4.3502	4.5532	5.3772	4.0392	3.7711	4.5451	3.9321	1.0889	1.7818		1.7803	2.3298	2.8711	2.8498
H11	3.0636	3.3472	4.0535	2.4630	3.0567	4.0514	3.2911	1.0877	1.8012	1.7803		2.3938	2.8276	3.5476
S12	2.7835	2.9534	3.7376	3.0753	1.8018	2.3003	2.3572	1.7904	2.3882	2.3298	2.3938		1.4574	1.4564
O13	3.0618	2.6853	4.0633	3.4203	2.6454	2.9172	3.5297	2.6285	3.5447	2.8711	2.8276	1.4574		2.5318
O14	3.9755	4.2404	4.7693	4.3545	2.6314	2.7426	2.8112	2.6267	2.8350	2.8498	3.5476	1.4564	2.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.977	C1	C5	H7	113.645
C1	C5	S12	113.844	H2	C1	H3	108.206
H2	C1	H4	108.362	H2	C1	C5	110.709
H3	C1	H4	107.368	H3	C1	C5	109.884
H4	C1	C5	112.173	C5	S12	C8	104.589
C5	S12	O13	108.058	C5	S12	O14	107.258
H6	C5	H7	107.534	H6	C5	S12	102.499
H7	C5	S12	106.530	C8	S12	O13	107.618
C8	S12	O14	107.552	H9	C8	H10	109.861
H9	C8	H11	111.750	H9	C8	S12	109.711
H10	C8	H11	109.761	H10	C8	S12	105.417
H11	C8	S12	110.148	O13	S12	O14	120.663

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

using model chemistry: mPW1PW91/6-311G*

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	-0.675
2	H	0.270
3	H	0.244
4	H	0.231
5	C	-0.649
6	H	0.300
7	H	0.272
8	C	-0.848
9	H	0.272
10	H	0.300
11	H	0.276
12	S	1.018
13	O	-0.507
14	O	-0.503

	x	y	z	Total
	3.235	3.007	-2.337	4.997
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>	191.062
(<r²>)^1/2	13.823

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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