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	hartrees
Energy at 0K	-667.402002
Energy at 298.15K	-667.411262
Nuclear repulsion energy	332.501545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3104	1.25
2	A	3253	3102	0.37
3	A	3207	3059	1.08
4	A	3172	3025	1.52
5	A	3159	3013	11.89
6	A	3128	2983	2.82
7	A	3117	2972	0.96
8	A	3075	2932	13.52
9	A	1542	1471	13.41
10	A	1522	1452	17.40
11	A	1502	1432	16.11
12	A	1492	1423	12.31
13	A	1481	1412	12.56
14	A	1455	1387	20.70
15	A	1371	1307	6.74
16	A	1314	1253	4.98
17	A	1280	1221	1.55
18	A	1110	1059	19.48
19	A	1102	1051	11.35
20	A	1048	999	38.74
21	A	1017	970	7.25
22	A	999	953	29.68
23	A	932	889	18.37
24	A	838	799	50.74
25	A	801	764	6.46
26	A	665	635	29.31
27	A	564	538	5.64
28	A	397	379	7.76
29	A	334	319	20.07
30	A	299	285	33.77
31	A	244	233	2.75
32	A	225	215	1.02
33	A	180	172	1.25
34	A	163	156	1.74
35	A	138	132	0.54
36	A	69	66	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.302	0.143	-0.015
H2	2.243	0.041	1.071
H3	3.258	-0.269	-0.351
H4	2.291	1.207	-0.266
C5	1.170	-0.611	-0.672
H6	1.202	-1.686	-0.488
H7	1.049	-0.431	-1.741
C8	-0.835	1.599	-0.521
H9	-0.937	1.550	-1.602
H10	-1.769	1.896	-0.049
H11	-0.015	2.238	-0.202
S12	-0.494	-0.131	0.096
O13	-0.280	-0.036	1.713
O14	-1.625	-1.119	-0.546

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0925	1.0935	1.0932	1.5100	2.1858	2.2082	3.4954	3.8716	4.4326	3.1285	2.8119	3.1123	4.1584
H2	1.0925		1.7743	1.7747	2.1474	2.5483	3.0907	3.7990	4.4194	4.5593	3.3966	2.9104	2.6041	4.3489
H3	1.0935	1.7743		1.7661	2.1395	2.5007	2.6145	4.5023	4.7402	5.4815	4.1244	3.7812	4.1025	4.9597
H4	1.0932	1.7747	1.7661		2.1738	3.0990	2.5297	3.1611	3.5105	4.1241	2.5263	3.1112	3.4750	4.5632
C5	1.5100	2.1474	2.1395	2.1738		1.0910	1.0909	2.9883	3.1585	3.9132	3.1206	1.8950	2.8499	2.8436
H6	2.1858	2.5483	2.5007	3.0990	1.0910		1.7802	3.8655	4.0357	4.6742	4.1174	2.3740	3.1241	2.8833
H7	2.2082	3.0907	2.6145	2.5297	1.0909	1.7802		3.0269	2.8086	4.0276	3.2590	2.4181	3.7222	3.0089
C8	3.4954	3.7990	4.5023	3.1611	2.9883	3.8655	3.0269		1.0875	1.0877	1.0876	1.8678	2.8239	2.8309
H9	3.8716	4.4194	4.7402	3.5105	3.1585	4.0357	2.8086	1.0875		1.7960	1.8127	2.4297	3.7338	2.9519
H10	4.4326	4.5593	5.4815	4.1241	3.9132	4.6742	4.0276	1.0877	1.7960		1.7942	2.3985	3.0094	3.0592
H11	3.1285	3.3966	4.1244	2.5263	3.1206	4.1174	3.2590	1.0876	1.8127	1.7942		2.4345	2.9847	3.7388
S12	2.8119	2.9104	3.7812	3.1112	1.8950	2.3740	2.4181	1.8678	2.4297	2.3985	2.4345		1.6343	1.6328
O13	3.1123	2.6041	4.1025	3.4750	2.8499	3.1241	3.7222	2.8239	3.7338	3.0094	2.9847	1.6343		2.8430
O14	4.1584	4.3489	4.9597	4.5632	2.8436	2.8833	3.0089	2.8309	2.9519	3.0592	3.7388	1.6328	2.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.383	C1	C5	H7	115.264
C1	C5	S12	110.834	H2	C1	H3	108.518
H2	C1	H4	108.571	H2	C1	C5	110.173
H3	C1	H4	107.736	H3	C1	C5	109.488
H4	C1	C5	112.254	C5	S12	C8	105.150
C5	S12	O13	107.472	C5	S12	O14	107.189
H6	C5	H7	109.349	H6	C5	S12	101.928
H7	C5	S12	104.935	C8	S12	O13	107.292
C8	S12	O14	107.746	H9	C8	H10	111.314
H9	C8	H11	112.895	H9	C8	S12	107.657
H10	C8	H11	111.143	H10	C8	S12	105.433
H11	C8	S12	107.999	O13	S12	O14	120.958

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

using model chemistry: B1B95/6-31G

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	-0.478
2	H	0.227
3	H	0.191
4	H	0.168
5	C	-0.533
6	H	0.255
7	H	0.221
8	C	-0.679
9	H	0.225
10	H	0.258
11	H	0.223
12	S	1.124
13	O	-0.603
14	O	-0.599

	x	y	z	Total
	3.940	3.368	-3.509	6.260
CHELPG
AIM
ESP

	x	y	z
x	9.607	-0.038	0.231
y	-0.038	8.376	0.111
z	0.231	0.111	8.256

<r²>	207.176
(<r²>)^1/2	14.394

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

using model chemistry: B1B95/6-31G

States and conformations

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