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	hartrees
Energy at 0K	-667.571517
Energy at 298.15K	-667.581614
Nuclear repulsion energy	350.010081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3065	1.70
2	A	3198	3060	0.87
3	A	3172	3034	7.59
4	A	3150	3014	8.20
5	A	3140	3004	8.96
6	A	3092	2958	1.22
7	A	3090	2956	4.91
8	A	3073	2940	16.39
9	A	1527	1461	8.94
10	A	1522	1456	10.18
11	A	1484	1420	11.90
12	A	1480	1416	4.08
13	A	1474	1410	4.25
14	A	1435	1373	2.80
15	A	1371	1312	22.40
16	A	1350	1291	146.37
17	A	1315	1258	56.13
18	A	1276	1221	9.30
19	A	1145	1095	146.18
20	A	1092	1045	2.10
21	A	1071	1025	10.52
22	A	1004	961	3.98
23	A	981	939	24.91
24	A	974	932	14.33
25	A	805	770	54.92
26	A	732	700	28.64
27	A	650	621	13.56
28	A	493	472	19.55
29	A	437	419	28.24
30	A	396	379	7.68
31	A	309	295	1.05
32	A	280	268	1.43
33	A	225	216	1.94
34	A	205	196	1.09
35	A	196	188	0.09
36	A	86	82	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.282	0.171	0.048
H2	2.272	-0.036	1.122
H3	3.227	-0.194	-0.366
H4	2.255	1.256	-0.097
C5	1.120	-0.527	-0.640
H6	1.183	-1.616	-0.539
H7	1.050	-0.298	-1.709
C8	-0.786	1.577	-0.321
H9	-0.792	1.710	-1.405
H10	-1.770	1.818	0.089
H11	-0.026	2.201	0.154
S12	-0.502	-0.155	0.077
O13	-0.392	-0.264	1.537
O14	-1.492	-0.946	-0.662

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0934	1.0951	1.0951	1.5203	2.1783	2.1968	3.3946	3.7318	4.3739	3.0753	2.8025	3.0910	3.9990
H2	1.0934		1.7755	1.7762	2.1622	2.5381	3.0947	3.7461	4.3381	4.5654	3.3498	2.9665	2.7061	4.2637
H3	1.0951	1.7755		1.7665	2.1513	2.4962	2.5603	4.3868	4.5669	5.4063	4.0730	3.7553	4.0898	4.7878
H4	1.0951	1.7762	1.7665		2.1823	3.0973	2.5429	3.0658	3.3465	4.0683	2.4815	3.1016	3.4623	4.3827
C5	1.5203	2.1622	2.1513	2.1823		1.0959	1.0951	2.8564	3.0398	3.7920	3.0632	1.8113	2.6633	2.6450
H6	2.1783	2.5381	2.4962	3.0973	1.0959		1.7675	3.7578	3.9638	4.5724	4.0634	2.3134	2.9354	2.7602
H7	2.1968	3.0947	2.5603	2.5429	1.0951	1.7675		2.9687	2.7415	3.9573	3.2973	2.3699	3.5516	2.8242
C8	3.3946	3.7461	4.3868	3.0658	2.8564	3.7578	2.9687		1.0921	1.0928	1.0917	1.7998	2.6448	2.6426
H9	3.7318	4.3381	4.5669	3.3465	3.0398	3.9638	2.7415	1.0921		1.7884	1.8047	2.3994	3.5647	2.8455
H10	4.3739	4.5654	5.4063	4.0683	3.7920	4.5724	3.9573	1.0928	1.7884		1.7870	2.3456	2.8862	2.8779
H11	3.0753	3.3498	4.0730	2.4815	3.0632	4.0634	3.2973	1.0917	1.8047	1.7870		2.4049	2.8502	3.5666
S12	2.8025	2.9665	3.7553	3.1016	1.8113	2.3134	2.3699	1.7998	2.3994	2.3456	2.4049		1.4678	1.4672
O13	3.0910	2.7061	4.0898	3.4623	2.6633	2.9354	3.5516	2.6448	3.5647	2.8862	2.8502	1.4678		2.5511
O14	3.9990	4.2637	4.7878	4.3827	2.6450	2.7602	2.8242	2.6426	2.8455	2.8779	3.5666	1.4672	2.5511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.713	C1	C5	H7	113.260
C1	C5	S12	114.246	H2	C1	H3	108.445
H2	C1	H4	108.503	H2	C1	C5	110.570
H3	C1	H4	107.519	H3	C1	C5	109.609
H4	C1	C5	112.081	C5	S12	C8	104.559
C5	S12	O13	108.168	C5	S12	O14	107.098
H6	C5	H7	107.554	H6	C5	S12	102.661
H7	C5	S12	106.645	C8	S12	O13	107.636
C8	S12	O14	107.533	H9	C8	H10	109.875
H9	C8	H11	111.461	H9	C8	S12	109.695
H10	C8	H11	109.771	H10	C8	S12	105.758
H11	C8	S12	110.124	O13	S12	O14	120.730

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.533	-0.191
2	H	0.220	0.081
3	H	0.193	0.083
4	H	0.179	0.067
5	C	-0.527	-0.142
6	H	0.240	0.115
7	H	0.215	0.091
8	C	-0.711	-0.572
9	H	0.220	0.195
10	H	0.247	0.222
11	H	0.222	0.185
12	S	1.112	0.828
13	O	-0.541	-0.466
14	O	-0.537	-0.496

	x	y	z	Total
	3.069	2.825	-2.162	4.698
CHELPG
AIM
ESP	3.100	2.899	-2.151	4.758

	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>	192.522
(<r²>)^1/2	13.875

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

using model chemistry: B3PW91/6-31G*

States and conformations

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