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	hartrees
Energy at 0K	-664.408867
Energy at 298.15K	-664.419097
Nuclear repulsion energy	350.310137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3048	3.00
2	A	3158	3038	1.76
3	A	3152	3032	5.89
4	A	3133	3014	12.58
5	A	3119	3000	5.95
6	A	3077	2960	2.69
7	A	3075	2958	3.43
8	A	3067	2950	12.47
9	A	1572	1513	10.41
10	A	1565	1506	14.07
11	A	1524	1466	8.61
12	A	1523	1465	15.32
13	A	1511	1454	4.03
14	A	1467	1411	10.37
15	A	1421	1367	25.51
16	A	1373	1321	123.08
17	A	1330	1279	40.44
18	A	1304	1254	9.67
19	A	1157	1113	120.35
20	A	1096	1054	3.45
21	A	1084	1043	25.28
22	A	1011	973	27.59
23	A	1004	965	2.60
24	A	982	945	7.01
25	A	824	793	49.64
26	A	730	702	58.35
27	A	644	620	17.09
28	A	501	482	17.23
29	A	438	422	20.56
30	A	399	384	12.86
31	A	312	300	1.77
32	A	294	283	1.04
33	A	234	225	2.28
34	A	214	206	1.22
35	A	193	186	0.27
36	A	102	98	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.264	0.134	0.060
H2	2.198	-0.180	1.105
H3	3.213	-0.210	-0.361
H4	2.250	1.228	0.020
C5	1.088	-0.471	-0.725
H6	1.164	-1.564	-0.759
H7	1.034	-0.105	-1.755
C8	-0.764	1.591	-0.251
H9	-0.841	1.767	-1.327
H10	-1.709	1.864	0.228
H11	0.043	2.186	0.181
S12	-0.502	-0.158	0.073
O13	-0.324	-0.331	1.523
O14	-1.532	-0.917	-0.649

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0931	1.0941	1.0950	1.5375	2.1825	2.2055	3.3743	3.7715	4.3358	3.0260	2.7811	3.0087	4.0015
H2	1.0931		1.7834	1.7778	2.1599	2.5414	3.0888	3.7076	4.3511	4.4949	3.3305	2.8903	2.5605	4.1870
H3	1.0941	1.7834		1.7725	2.1714	2.4882	2.5894	4.3673	4.6122	5.3732	4.0106	3.7409	4.0093	4.8059
H4	1.0950	1.7778	1.7725		2.1896	3.0959	2.5319	3.0481	3.4142	4.0147	2.4114	3.0820	3.3637	4.3992
C5	1.5375	2.1599	2.1714	2.1896		1.0960	1.0944	2.8124	3.0154	3.7666	2.9961	1.8073	2.6591	2.6589
H6	2.1825	2.5414	2.4882	3.0959	1.0960		1.7718	3.7323	3.9290	4.5803	4.0255	2.3337	2.9903	2.7745
H7	2.2055	3.0888	2.5894	2.5319	1.0944	1.7718		2.8930	2.6833	3.9154	3.1591	2.3884	3.5556	2.9091
C8	3.3743	3.7076	4.3673	3.0481	2.8124	3.7323	2.8930		1.0924	1.0938	1.0920	1.7977	2.6525	2.6527
H9	3.7715	4.3511	4.6122	3.4142	3.0154	3.9290	2.6833	1.0924		1.7832	1.7972	2.4039	3.5762	2.8529
H10	4.3358	4.4949	5.3732	4.0147	3.7666	4.5803	3.9154	1.0938	1.7832		1.7813	2.3596	2.9005	2.9217
H11	3.0260	3.3305	4.0106	2.4114	2.9961	4.0255	3.1591	1.0920	1.7972	1.7813		2.4087	2.8758	3.5774
S12	2.7811	2.8903	3.7409	3.0820	1.8073	2.3337	2.3884	1.7977	2.4039	2.3596	2.4087		1.4712	1.4693
O13	3.0087	2.5605	4.0093	3.3637	2.6591	2.9903	3.5556	2.6525	3.5762	2.9005	2.8758	1.4712		2.5542
O14	4.0015	4.1870	4.8059	4.3992	2.6589	2.7745	2.9091	2.6527	2.8529	2.9217	3.5774	1.4693	2.5542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.827	C1	C5	H7	112.773
C1	C5	S12	112.253	H2	C1	H3	109.251
H2	C1	H4	108.684	H2	C1	C5	109.223
H3	C1	H4	108.126	H3	C1	C5	110.063
H4	C1	C5	111.453	C5	S12	C8	102.548
C5	S12	O13	107.965	C5	S12	O14	108.043
H6	C5	H7	107.977	H6	C5	S12	104.303
H7	C5	S12	108.274	C8	S12	O13	108.059
C8	S12	O14	108.159	H9	C8	H10	109.315
H9	C8	H11	110.720	H9	C8	S12	110.160
H10	C8	H11	109.164	H10	C8	S12	106.847
H11	C8	S12	110.543	O13	S12	O14	120.600

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

using model chemistry: B3LYP/3-21G*

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	-0.591
2	H	0.234
3	H	0.212
4	H	0.197
5	C	-0.668
6	H	0.254
7	H	0.228
8	C	-0.843
9	H	0.230
10	H	0.255
11	H	0.233
12	S	1.200
13	O	-0.472
14	O	-0.469

	x	y	z	Total
	2.680	2.688	-2.002	4.291
CHELPG
AIM
ESP

	x	y	z
x	8.044	-0.184	0.083
y	-0.184	7.122	0.052
z	0.083	0.052	6.838

<r²>	191.562
(<r²>)^1/2	13.841

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

using model chemistry: B3LYP/3-21G*

States and conformations

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