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	hartrees
Energy at 0K	-667.727941
Energy at 298.15K	-667.738009
Nuclear repulsion energy	348.751569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3061	2.24
2	A	3183	3058	0.84
3	A	3154	3031	8.79
4	A	3134	3011	5.84
5	A	3122	3000	12.92
6	A	3078	2957	2.71
7	A	3076	2955	3.72
8	A	3059	2939	15.97
9	A	1518	1458	6.98
10	A	1511	1451	8.08
11	A	1475	1417	8.88
12	A	1471	1413	4.36
13	A	1466	1408	2.84
14	A	1426	1371	1.87
15	A	1359	1306	15.14
16	A	1331	1279	96.60
17	A	1300	1249	90.70
18	A	1269	1219	11.69
19	A	1129	1085	137.69
20	A	1081	1039	1.13
21	A	1062	1020	17.17
22	A	992	953	5.66
23	A	975	936	20.12
24	A	967	929	12.66
25	A	798	767	45.16
26	A	719	691	35.37
27	A	633	608	13.41
28	A	488	469	19.07
29	A	434	417	27.86
30	A	392	376	8.21
31	A	307	295	1.05
32	A	279	268	1.38
33	A	223	214	1.91
34	A	205	197	1.12
35	A	193	186	0.10
36	A	86	83	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.292	0.174	0.050
H2	2.282	-0.046	1.120
H3	3.238	-0.181	-0.370
H4	2.259	1.260	-0.081
C5	1.128	-0.521	-0.648
H6	1.191	-1.610	-0.559
H7	1.055	-0.278	-1.713
C8	-0.801	1.584	-0.321
H9	-0.815	1.712	-1.404
H10	-1.781	1.818	0.098
H11	-0.037	2.207	0.146
S12	-0.503	-0.157	0.077
O13	-0.389	-0.267	1.541
O14	-1.494	-0.956	-0.661

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0922	1.0940	1.0942	1.5248	2.1832	2.2006	3.4191	3.7597	4.3926	3.0933	2.8148	3.0988	4.0143
H2	1.0922		1.7748	1.7742	2.1645	2.5412	3.0959	3.7734	4.3654	4.5861	3.3773	2.9765	2.7130	4.2733
H3	1.0940	1.7748		1.7654	2.1545	2.5034	2.5646	4.4075	4.5912	5.4225	4.0860	3.7675	4.0998	4.8032
H4	1.0942	1.7742	1.7654		2.1846	3.0994	2.5452	3.0866	3.3777	4.0828	2.4948	3.1087	3.4601	4.3970
C5	1.5248	2.1645	2.1545	2.1846		1.0944	1.0940	2.8740	3.0552	3.8071	3.0714	1.8225	2.6760	2.6580
H6	2.1832	2.5412	2.5034	3.0994	1.0944		1.7673	3.7715	3.9715	4.5843	4.0715	2.3209	2.9516	2.7649
H7	2.2006	3.0959	2.5646	2.5452	1.0940	1.7673		2.9743	2.7480	3.9640	3.2900	2.3761	3.5596	2.8390
C8	3.4191	3.7734	4.4075	3.0866	2.8740	3.7715	2.9743		1.0909	1.0914	1.0906	1.8103	2.6571	2.6549
H9	3.7597	4.3654	4.5912	3.3777	3.0552	3.9715	2.7480	1.0909		1.7887	1.8040	2.4049	3.5735	2.8514
H10	4.3926	4.5861	5.4225	4.0828	3.8071	4.5843	3.9640	1.0914	1.7887		1.7873	2.3524	2.8927	2.8907
H11	3.0933	3.3773	4.0860	2.4948	3.0714	4.0715	3.2900	1.0906	1.8040	1.7873		2.4104	2.8613	3.5749
S12	2.8148	2.9765	3.7675	3.1087	1.8225	2.3209	2.3761	1.8103	2.4049	2.3524	2.4104		1.4724	1.4716
O13	3.0988	2.7130	4.0998	3.4601	2.6760	2.9516	3.5596	2.6571	3.5735	2.8927	2.8613	1.4724		2.5590
O14	4.0143	4.2733	4.8032	4.3970	2.6580	2.7649	2.8390	2.6549	2.8514	2.8907	3.5749	1.4716	2.5590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.876	C1	C5	H7	113.317
C1	C5	S12	114.178	H2	C1	H3	108.556
H2	C1	H4	108.480	H2	C1	C5	110.513
H3	C1	H4	107.565	H3	C1	C5	109.618
H4	C1	C5	112.003	C5	S12	C8	104.578
C5	S12	O13	108.144	C5	S12	O14	107.105
H6	C5	H7	107.717	H6	C5	S12	102.556
H7	C5	S12	106.421	C8	S12	O13	107.631
C8	S12	O14	107.539	H9	C8	H10	110.098
H9	C8	H11	111.573	H9	C8	S12	109.467
H10	C8	H11	109.993	H10	C8	S12	105.644
H11	C8	S12	109.895	O13	S12	O14	120.731

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

using model chemistry: B3LYP/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	-0.337
2	H	0.157
3	H	0.125
4	H	0.115
5	C	-0.383
6	H	0.174
7	H	0.149
8	C	-0.507
9	H	0.156
10	H	0.182
11	H	0.157
12	S	1.088
13	O	-0.541
14	O	-0.535

	x	y	z	Total
	3.051	2.859	-2.167	4.710
CHELPG
AIM
ESP

	x	y	z
x	8.901	-0.206	0.060
y	-0.206	7.917	0.032
z	0.060	0.032	7.554

<r²>	193.988
(<r²>)^1/2	13.928

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

using model chemistry: B3LYP/6-31G**

States and conformations

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