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	hartrees
Energy at 0K	-666.392862
Energy at 298.15K	-666.402977
HF Energy	-665.438329
Nuclear repulsion energy	349.372394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3086	0.76
2	A	3228	3075	0.69
3	A	3210	3058	4.00
4	A	3193	3041	11.62
5	A	3175	3024	2.09
6	A	3108	2960	3.33
7	A	3103	2955	2.00
8	A	3096	2949	14.56
9	A	1502	1431	7.08
10	A	1495	1424	8.80
11	A	1455	1386	7.90
12	A	1452	1383	3.20
13	A	1445	1377	3.43
14	A	1406	1339	0.57
15	A	1338	1274	139.25
16	A	1328	1265	54.71
17	A	1296	1235	25.90
18	A	1260	1200	5.21
19	A	1138	1083	147.20
20	A	1097	1045	1.76
21	A	1057	1006	4.50
22	A	999	952	2.02
23	A	956	911	35.75
24	A	943	898	2.31
25	A	797	759	58.70
26	A	733	699	25.33
27	A	664	633	15.85
28	A	484	461	23.03
29	A	436	415	33.97
30	A	395	376	7.55
31	A	306	291	1.26
32	A	280	267	1.09
33	A	231	220	2.44
34	A	209	199	0.92
35	A	187	178	0.27
36	A	82	78	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	0.152	0.032
H2	2.234	-0.042	1.115
H3	3.221	-0.229	-0.369
H4	2.247	1.242	-0.130
C5	1.099	-0.543	-0.656
H6	1.147	-1.640	-0.543
H7	1.016	-0.318	-1.732
C8	-0.757	1.576	-0.335
H9	-0.775	1.689	-1.429
H10	-1.741	1.830	0.087
H11	0.024	2.194	0.130
S12	-0.501	-0.152	0.082
O13	-0.352	-0.238	1.554
O14	-1.525	-0.939	-0.640

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1007	1.1015	1.1021	1.5245	2.1912	2.2138	3.3634	3.7087	4.3460	3.0358	2.7866	3.0554	4.0041
H2	1.1007		1.7917	1.7885	2.1622	2.5468	3.1088	3.6967	4.3034	4.5118	3.2947	2.9258	2.6305	4.2447
H3	1.1015	1.7917		1.7800	2.1646	2.5150	2.5940	4.3681	4.5570	5.3910	4.0423	3.7503	4.0577	4.8067
H4	1.1021	1.7885	1.7800		2.1870	3.1129	2.5528	3.0294	3.3196	4.0369	2.4326	3.0891	3.4327	4.3875
C5	1.5245	2.1622	2.1646	2.1870		1.1040	1.1028	2.8347	3.0146	3.7740	3.0437	1.8048	2.6610	2.6535
H6	2.1912	2.5468	2.5150	3.1129	1.1040		1.7830	3.7431	3.9443	4.5579	4.0517	2.3071	2.9346	2.7639
H7	2.2138	3.1088	2.5940	2.5528	1.1028	1.7830		2.9462	2.7063	3.9397	3.2804	2.3709	3.5604	2.8345
C8	3.3634	3.6967	4.3681	3.0294	2.8347	3.7431	2.9462		1.0996	1.1006	1.0989	1.7959	2.6503	2.6478
H9	3.7087	4.3034	4.5570	3.3196	3.0146	3.9443	2.7063	1.0996		1.8035	1.8232	2.3969	3.5761	2.8443
H10	4.3460	4.5118	5.3910	4.0369	3.7740	4.5579	3.9397	1.1006	1.8035		1.8024	2.3370	2.8901	2.8710
H11	3.0358	3.2947	4.0423	2.4326	3.0437	4.0517	3.2804	1.0989	1.8232	1.8024		2.4044	2.8432	3.5792
S12	2.7866	2.9258	3.7503	3.0891	1.8048	2.3071	2.3709	1.7959	2.3969	2.3370	2.4044		1.4819	1.4801
O13	3.0554	2.6305	4.0577	3.4327	2.6610	2.9346	3.5604	2.6503	3.5761	2.8901	2.8432	1.4819		2.5853
O14	4.0041	4.2447	4.8067	4.3875	2.6535	2.7639	2.8345	2.6478	2.8443	2.8710	3.5792	1.4801	2.5853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.956	C1	C5	H7	113.867
C1	C5	S12	113.380	H2	C1	H3	108.889
H2	C1	H4	108.565	H2	C1	C5	109.845
H3	C1	H4	107.754	H3	C1	C5	109.989
H4	C1	C5	111.728	C5	S12	C8	103.863
C5	S12	O13	107.713	C5	S12	O14	107.349
H6	C5	H7	107.795	H6	C5	S12	102.268
H7	C5	S12	106.756	C8	S12	O13	107.527
C8	S12	O14	107.459	H9	C8	H10	110.114
H9	C8	H11	112.047	H9	C8	S12	109.389
H10	C8	H11	110.052	H10	C8	S12	105.029
H11	C8	S12	109.973	O13	S12	O14	121.580

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

using model chemistry: MP2/cc-pVDZ

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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