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	hartrees
Energy at 0K	-63.478774
Energy at 298.15K	-63.487922
Nuclear repulsion energy	138.870748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3118	3.37
2	A	3252	3114	1.44
3	A	3215	3079	8.79
4	A	3182	3047	5.93
5	A	3166	3032	24.80
6	A	3126	2993	5.93
7	A	3107	2975	3.72
8	A	3077	2946	19.68
9	A	1512	1447	18.42
10	A	1502	1438	14.19
11	A	1461	1399	5.99
12	A	1454	1392	23.50
13	A	1442	1381	13.13
14	A	1436	1375	14.83
15	A	1341	1284	5.03
16	A	1292	1237	6.22
17	A	1244	1191	1.92
18	A	1103	1056	10.59
19	A	1077	1031	12.47
20	A	1017	974	26.83
21	A	994	952	17.41
22	A	979	937	32.02
23	A	876	838	39.92
24	A	802	768	44.68
25	A	771	739	18.34
26	A	655	627	22.66
27	A	552	529	3.68
28	A	382	366	5.43
29	A	313	300	26.84
30	A	295	283	33.43
31	A	249	238	3.36
32	A	237	227	1.32
33	A	210	201	1.05
34	A	169	161	2.55
35	A	109	104	0.53
36	A	66	63	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	2.336	0.176	-0.038
H2	2.288	0.158	1.061
H3	3.300	-0.256	-0.351
H4	2.313	1.224	-0.377
C5	1.199	-0.657	-0.637
H6	1.237	-1.717	-0.351
H7	1.074	-0.571	-1.725
C8	-0.895	1.584	-0.600
H9	-0.953	1.496	-1.692
H10	-1.869	1.833	-0.165
H11	-0.117	2.278	-0.260
S12	-0.494	-0.130	0.101
O13	-0.275	0.059	1.731
O14	-1.626	-1.181	-0.494

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1001	1.1024	1.1016	1.5317	2.2110	2.2358	3.5686	3.9106	4.5213	3.2374	2.8493	3.1560	4.2128
H2	1.1001		1.7860	1.7903	2.1759	2.5716	3.1258	3.8632	4.4579	4.6466	3.4673	2.9570	2.6513	4.4198
H3	1.1024	1.7860		1.7795	2.1584	2.5278	2.6353	4.5877	4.7914	5.5787	4.2550	3.8226	4.1494	5.0144
H4	1.1016	1.7903	1.7795		2.2016	3.1315	2.5642	3.2358	3.5311	4.2317	2.6511	3.1526	3.5358	4.6168
C5	1.5317	2.1759	2.1584	2.2016		1.0984	1.0991	3.0667	3.2212	3.9791	3.2378	1.9196	2.8797	2.8765
H6	2.2110	2.5716	2.5278	3.1315	1.0984		1.7970	3.9370	4.1127	4.7203	4.2184	2.3907	3.1262	2.9163
H7	2.2358	3.1258	2.6353	2.5642	1.0991	1.7970		3.1282	2.8950	4.1081	3.4175	2.4467	3.7638	3.0296
C8	3.5686	3.8632	4.5877	3.2358	3.0667	3.9370	3.1282		1.0967	1.0959	1.0965	1.8946	2.8542	2.8618
H9	3.9106	4.4579	4.7914	3.5311	3.2212	4.1127	2.8950	1.0967		1.8125	1.8329	2.4632	3.7740	3.0087
H10	4.5213	4.6466	5.5787	4.2317	3.9791	4.7203	4.1081	1.0959	1.8125		1.8104	2.4116	3.0470	3.0416
H11	3.2374	3.4673	4.2550	2.6511	3.2378	4.2184	3.4175	1.0965	1.8329	1.8104		2.4636	2.9858	3.7809
S12	2.8493	2.9570	3.8226	3.1526	1.9196	2.3907	2.4467	1.8946	2.4632	2.4116	2.4636		1.6561	1.6557
O13	3.1560	2.6513	4.1494	3.5358	2.8797	3.1262	3.7638	2.8542	3.7740	3.0470	2.9858	1.6561		2.8839
O14	4.2128	4.4198	5.0144	4.6168	2.8765	2.9163	3.0296	2.8618	3.0087	3.0416	3.7809	1.6557	2.8839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.388	C1	C5	H7	115.409
C1	C5	S12	110.789	H2	C1	H3	108.368
H2	C1	H4	108.817	H2	C1	C5	110.462
H3	C1	H4	107.687	H3	C1	C5	108.964
H4	C1	C5	112.426	C5	S12	C8	107.029
C5	S12	O13	107.055	C5	S12	O14	106.901
H6	C5	H7	109.721	H6	C5	S12	101.270
H7	C5	S12	105.018	C8	S12	O13	106.802
C8	S12	O14	107.238	H9	C8	H10	111.518
H9	C8	H11	113.382	H9	C8	S12	107.869
H10	C8	H11	111.338	H10	C8	S12	104.295
H11	C8	S12	107.902	O13	S12	O14	121.099

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

using model chemistry: B1B95/CEP-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	-0.402
2	H	0.217
3	H	0.177
4	H	0.140
5	C	-0.357
6	H	0.238
7	H	0.202
8	C	-0.456
9	H	0.201
10	H	0.244
11	H	0.201
12	S	0.553
13	O	-0.484
14	O	-0.475

	x	y	z	Total
	4.220	3.523	-4.003	6.800
CHELPG
AIM
ESP

	x	y	z
x	9.962	0.065	0.329
y	0.065	8.767	0.207
z	0.329	0.207	8.596

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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