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	hartrees
Energy at 0K	-667.839352
Energy at 298.15K	-667.849334
HF Energy	-667.839352
Nuclear repulsion energy	347.481391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3063	1.52
2	A	3167	3057	0.74
3	A	3134	3026	8.79
4	A	3117	3009	0.96
5	A	3103	2995	15.41
6	A	3068	2962	3.10
7	A	3066	2960	2.51
8	A	3046	2940	15.78
9	A	1508	1455	7.06
10	A	1501	1449	10.37
11	A	1463	1413	10.17
12	A	1459	1408	3.09
13	A	1454	1404	4.14
14	A	1423	1373	3.39
15	A	1344	1298	13.11
16	A	1313	1267	17.25
17	A	1273	1229	62.87
18	A	1254	1211	151.91
19	A	1102	1064	123.10
20	A	1077	1039	2.52
21	A	1052	1016	47.14
22	A	986	952	4.41
23	A	966	933	23.13
24	A	959	926	4.15
25	A	791	764	36.18
26	A	704	679	40.84
27	A	613	592	12.18
28	A	471	455	21.10
29	A	427	412	32.70
30	A	382	369	8.46
31	A	305	295	0.98
32	A	274	264	1.70
33	A	217	210	1.88
34	A	200	193	1.27
35	A	179	173	0.15
36	A	80	77	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.298	0.172	0.054
H2	2.298	-0.031	1.124
H3	3.235	-0.193	-0.367
H4	2.270	1.253	-0.095
C5	1.127	-0.528	-0.629
H6	1.192	-1.612	-0.519
H7	1.069	-0.308	-1.696
C8	-0.779	1.587	-0.304
H9	-0.753	1.741	-1.381
H10	-1.774	1.815	0.077
H11	-0.041	2.204	0.203
S12	-0.506	-0.156	0.073
O13	-0.419	-0.288	1.530
O14	-1.491	-0.931	-0.685

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0893	1.0911	1.0910	1.5260	2.1761	2.1916	3.4055	3.7184	4.3902	3.1017	2.8228	3.1256	4.0146
H2	1.0893		1.7687	1.7703	2.1663	2.5343	3.0888	3.7588	4.3273	4.5916	3.3640	2.9968	2.7589	4.2939
H3	1.0911	1.7687		1.7600	2.1513	2.4924	2.5443	4.3923	4.5472	5.4149	4.0999	3.7673	4.1183	4.7942
H4	1.0910	1.7703	1.7600		2.1833	3.0907	2.5388	3.0751	3.3218	4.0865	2.5172	3.1179	3.4992	4.3895
C5	1.5260	2.1663	2.1513	2.1833		1.0916	1.0910	2.8657	3.0411	3.7947	3.0859	1.8157	2.6659	2.6490
H6	2.1761	2.5343	2.4924	3.0907	1.0916		1.7613	3.7640	3.9714	4.5711	4.0753	2.3137	2.9233	2.7729
H7	2.1916	3.0888	2.5443	2.5388	1.0910	1.7613		2.9907	2.7598	3.9661	3.3392	2.3736	3.5526	2.8223
C8	3.4055	3.7588	4.3923	3.0751	2.8657	3.7640	2.9907		1.0885	1.0890	1.0879	1.8048	2.6479	2.6447
H9	3.7184	4.3273	4.5472	3.3218	3.0411	3.9714	2.7598	1.0885		1.7817	1.7978	2.4039	3.5647	2.8591
H10	4.3902	4.5916	5.4149	4.0865	3.7947	4.5711	3.9661	1.0890	1.7817		1.7804	2.3437	2.8932	2.8638
H11	3.1017	3.3640	4.0999	2.5172	3.0859	4.0753	3.3392	1.0879	1.7978	1.7804		2.4095	2.8489	3.5670
S12	2.8228	2.9968	3.7673	3.1179	1.8157	2.3137	2.3736	1.8048	2.4039	2.3437	2.4095		1.4651	1.4649
O13	3.1256	2.7589	4.1183	3.4992	2.6659	2.9233	3.5526	2.6479	3.5647	2.8932	2.8489	1.4651		2.5431
O14	4.0146	4.2939	4.7942	4.3895	2.6490	2.7729	2.8223	2.6447	2.8591	2.8638	3.5670	1.4649	2.5431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.389	C1	C5	H7	112.681
C1	C5	S12	115.007	H2	C1	H3	108.430
H2	C1	H4	108.574	H2	C1	C5	110.748
H3	C1	H4	107.520	H3	C1	C5	109.451
H4	C1	C5	112.001	C5	S12	C8	104.660
C5	S12	O13	108.229	C5	S12	O14	107.221
H6	C5	H7	107.602	H6	C5	S12	102.603
H7	C5	S12	106.835	C8	S12	O13	107.700
C8	S12	O14	107.516	H9	C8	H10	109.817
H9	C8	H11	111.385	H9	C8	S12	109.891
H10	C8	H11	109.748	H10	C8	S12	105.493
H11	C8	S12	110.341	O13	S12	O14	120.449

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

using model chemistry: B3LYP/TZVP

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	-0.367
2	H	0.162
3	H	0.137
4	H	0.118
5	C	-0.289
6	H	0.167
7	H	0.148
8	C	-0.397
9	H	0.144
10	H	0.170
11	H	0.149
12	S	0.670
13	O	-0.412
14	O	-0.400

	x	y	z	Total
	3.314	2.999	-2.271	5.014
CHELPG
AIM
ESP

	x	y	z
x	9.970	-0.187	0.152
y	-0.187	8.937	0.088
z	0.152	0.088	8.589

<r²>	195.908
(<r²>)^1/2	13.997

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

using model chemistry: B3LYP/TZVP

States and conformations

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