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	hartrees
Energy at 0K	-279.479982
Energy at 298.15K	-279.489138
Nuclear repulsion energy	217.424414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3114	2.35
2	A	3234	3108	0.50
3	A	3194	3070	6.39
4	A	3157	3035	4.54
5	A	3139	3017	19.93
6	A	3109	2989	4.68
7	A	3095	2975	2.57
8	A	3054	2935	16.87
9	A	1527	1468	13.17
10	A	1511	1452	18.24
11	A	1478	1420	22.16
12	A	1474	1417	2.78
13	A	1457	1401	9.85
14	A	1445	1389	21.16
15	A	1368	1315	4.42
16	A	1313	1262	8.18
17	A	1268	1219	2.01
18	A	1100	1057	17.16
19	A	1092	1049	13.09
20	A	1034	994	34.17
21	A	1012	972	9.36
22	A	995	957	28.19
23	A	885	851	41.76
24	A	807	775	44.57
25	A	774	744	25.07
26	A	633	608	34.37
27	A	529	508	3.76
28	A	389	374	8.39
29	A	320	307	27.84
30	A	295	284	29.95
31	A	247	238	1.85
32	A	230	221	1.65
33	A	182	175	2.76
34	A	172	166	2.04
35	A	140	135	0.21
36	A	67	64	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.235	0.177	-0.033
H2	2.203	0.155	1.062
H3	3.195	-0.242	-0.359
H4	2.198	1.222	-0.365
C5	1.101	-0.661	-0.617
H6	1.163	-1.719	-0.348
H7	0.963	-0.565	-1.698
C8	-1.023	1.530	-0.587
H9	-1.088	1.424	-1.671
H10	-1.991	1.781	-0.152
H11	-0.252	2.234	-0.271
S12	-0.600	-0.169	0.137
O13	-0.378	0.039	1.752
O14	-1.706	-1.233	-0.452

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0954	1.0973	1.0966	1.5264	2.2015	2.2231	3.5703	3.9086	4.5214	3.2357	2.8607	3.1674	4.2069
H2	1.0954		1.7774	1.7817	2.1681	2.5658	3.1104	3.8752	4.4623	4.6596	3.4827	2.9696	2.6746	4.4162
H3	1.0973	1.7774		1.7715	2.1506	2.5123	2.6229	4.5802	4.7790	5.5703	4.2448	3.8274	4.1594	5.0011
H4	1.0966	1.7817	1.7715		2.1933	3.1180	2.5483	3.2424	3.5413	4.2310	2.6518	3.1640	3.5375	4.6124
C5	1.5264	2.1681	2.1506	2.1933		1.0939	1.0938	3.0514	3.2013	3.9676	3.2142	1.9244	2.8800	2.8700
H6	2.2015	2.5658	2.5123	3.1180	1.0939		1.7879	3.9230	4.0858	4.7155	4.1994	2.3965	3.1429	2.9118
H7	2.2231	3.1104	2.6229	2.5483	1.0938	1.7879		3.0924	2.8564	4.0763	3.3678	2.4421	3.7507	3.0206
C8	3.5703	3.8752	4.5802	3.2424	3.0514	3.9230	3.0924		1.0910	1.0910	1.0905	1.8947	2.8478	2.8495
H9	3.9086	4.4623	4.7790	3.5413	3.2013	4.0858	2.8564	1.0910		1.8028	1.8205	2.4583	3.7602	2.9878
H10	4.5214	4.6596	5.5703	4.2310	3.9676	4.7155	4.0763	1.0910	1.8028		1.8012	2.4131	3.0433	3.0422
H11	3.2357	3.4827	4.2448	2.6518	3.2142	4.1994	3.3678	1.0905	1.8205	1.8012		2.4623	2.9879	3.7640
S12	2.8607	2.9696	3.8274	3.1640	1.9244	2.3965	2.4421	1.8947	2.4583	2.4131	2.4623		1.6441	1.6439
O13	3.1674	2.6746	4.1594	3.5375	2.8800	3.1429	3.7507	2.8478	3.7602	3.0433	2.9879	1.6441		2.8707
O14	4.2069	4.4162	5.0011	4.6124	2.8700	2.9118	3.0206	2.8495	2.9878	3.0422	3.7640	1.6439	2.8707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.290	C1	C5	H7	115.096
C1	C5	S12	111.467	H2	C1	H3	108.309
H2	C1	H4	108.746	H2	C1	C5	110.497
H3	C1	H4	107.703	H3	C1	C5	109.016
H4	C1	C5	112.450	C5	S12	C8	106.062
C5	S12	O13	107.358	C5	S12	O14	106.825
H6	C5	H7	109.619	H6	C5	S12	101.552
H7	C5	S12	104.640	C8	S12	O13	106.956
C8	S12	O14	107.057	H9	C8	H10	111.425
H9	C8	H11	113.124	H9	C8	S12	107.791
H10	C8	H11	111.309	H10	C8	S12	104.610
H11	C8	S12	108.102	O13	S12	O14	121.644

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

using model chemistry: B3LYP/LANL2DZ

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	-0.595
2	H	0.263
3	H	0.223
4	H	0.204
5	C	-0.501
6	H	0.285
7	H	0.244
8	C	-0.708
9	H	0.251
10	H	0.289
11	H	0.253
12	S	1.013
13	O	-0.613
14	O	-0.609

	x	y	z	Total
	3.945	3.306	-3.797	6.396
CHELPG
AIM
ESP

	x	y	z
x	10.087	-0.030	0.269
y	-0.030	8.793	0.211
z	0.269	0.211	8.638

<r²>	208.633
(<r²>)^1/2	14.444

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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