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	hartrees
Energy at 0K	-667.731748
Energy at 298.15K	-667.741838
Nuclear repulsion energy	352.109092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3056	1.14
2	A	3169	3047	0.88
3	A	3141	3021	7.50
4	A	3122	3002	6.02
5	A	3112	2992	8.91
6	A	3067	2950	1.87
7	A	3066	2948	4.31
8	A	3050	2933	15.57
9	A	1497	1439	7.29
10	A	1491	1434	8.75
11	A	1452	1396	7.47
12	A	1448	1392	2.89
13	A	1442	1387	3.50
14	A	1409	1354	1.71
15	A	1347	1295	192.28
16	A	1329	1278	28.66
17	A	1294	1245	18.14
18	A	1258	1210	5.85
19	A	1152	1107	144.93
20	A	1079	1038	1.95
21	A	1056	1015	3.84
22	A	990	952	2.00
23	A	956	920	37.77
24	A	949	913	5.21
25	A	792	761	54.11
26	A	719	691	23.94
27	A	645	620	14.17
28	A	494	475	19.42
29	A	441	424	28.87
30	A	395	380	5.64
31	A	310	298	0.67
32	A	277	266	1.67
33	A	217	208	1.64
34	A	201	193	1.10
35	A	185	178	0.10
36	A	84	81	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	2.276	0.172	0.054
H2	2.260	-0.022	1.126
H3	3.220	-0.198	-0.348
H4	2.254	1.251	-0.102
C5	1.118	-0.525	-0.633
H6	1.170	-1.611	-0.523
H7	1.045	-0.302	-1.698
C8	-0.779	1.574	-0.308
H9	-0.773	1.711	-1.387
H10	-1.766	1.797	0.094
H11	-0.027	2.187	0.184
S12	-0.499	-0.153	0.072
O13	-0.408	-0.280	1.519
O14	-1.480	-0.931	-0.667

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0894	1.0911	1.0909	1.5158	2.1758	2.1929	3.3811	3.7070	4.3569	3.0629	2.7938	3.0906	3.9802
H2	1.0894		1.7682	1.7692	2.1561	2.5361	3.0867	3.7201	4.3031	4.5369	3.3161	2.9558	2.7086	4.2455
H3	1.0911	1.7682		1.7592	2.1460	2.4958	2.5618	4.3747	4.5464	5.3891	4.0642	3.7429	4.0810	4.7674
H4	1.0909	1.7692	1.7592		2.1743	3.0893	2.5338	3.0577	3.3205	4.0623	2.4826	3.0955	3.4726	4.3618
C5	1.5158	2.1561	2.1460	2.1743		1.0921	1.0910	2.8483	3.0246	3.7739	3.0550	1.8030	2.6491	2.6298
H6	2.1758	2.5361	2.4958	3.0893	1.0921		1.7630	3.7400	3.9442	4.5404	4.0439	2.2944	2.9036	2.7391
H7	2.1929	3.0867	2.5618	2.5338	1.0910	1.7630		2.9631	2.7304	3.9399	3.2992	2.3538	3.5299	2.7992
C8	3.3811	3.7201	4.3747	3.0577	2.8483	3.7400	2.9631		1.0879	1.0889	1.0875	1.7904	2.6290	2.6259
H9	3.7070	4.3031	4.5464	3.3205	3.0246	3.9442	2.7304	1.0879		1.7858	1.8027	2.3836	3.5416	2.8289
H10	4.3569	4.5369	5.3891	4.0623	3.7739	4.5404	3.9399	1.0889	1.7858		1.7842	2.3259	2.8616	2.8469
H11	3.0629	3.3161	4.0642	2.4826	3.0550	4.0439	3.2992	1.0875	1.8027	1.7842		2.3891	2.8300	3.5431
S12	2.7938	2.9558	3.7429	3.0955	1.8030	2.2944	2.3538	1.7904	2.3836	2.3259	2.3891		1.4549	1.4540
O13	3.0906	2.7086	4.0810	3.4726	2.6491	2.9036	3.5299	2.6290	3.5416	2.8616	2.8300	1.4549		2.5200
O14	3.9802	4.2455	4.7674	4.3618	2.6298	2.7391	2.7992	2.6259	2.8289	2.8469	3.5431	1.4540	2.5200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.066	C1	C5	H7	113.540
C1	C5	S12	114.387	H2	C1	H3	108.379
H2	C1	H4	108.474	H2	C1	C5	110.644
H3	C1	H4	107.457	H3	C1	C5	109.745
H4	C1	C5	112.022	C5	S12	C8	104.868
C5	S12	O13	108.339	C5	S12	O14	107.208
H6	C5	H7	107.718	H6	C5	S12	102.031
H7	C5	S12	106.232	C8	S12	O13	107.763
C8	S12	O14	107.611	H9	C8	H10	110.239
H9	C8	H11	111.927	H9	C8	S12	109.372
H10	C8	H11	110.130	H10	C8	S12	105.140
H11	C8	S12	109.810	O13	S12	O14	120.064

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.286
2	H	0.125
3	H	0.105
4	H	0.093
5	C	-0.212
6	H	0.122
7	H	0.115
8	C	-0.290
9	H	0.111
10	H	0.129
11	H	0.113
12	S	0.796
13	O	-0.462
14	O	-0.458

	x	y	z	Total
	3.050	2.801	-2.090	4.638
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>	190.986
(<r²>)^1/2	13.820

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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