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	hartrees
Energy at 0K	-665.068104
Energy at 298.15K	-665.077418
Nuclear repulsion energy	333.877805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3112	2.86
2	A	3168	3103	0.81
3	A	3120	3057	0.42
4	A	3089	3026	1.84
5	A	3079	3016	7.94
6	A	3041	2979	3.60
7	A	3031	2970	1.87
8	A	2989	2928	10.55
9	A	1481	1451	17.64
10	A	1467	1437	21.65
11	A	1439	1410	15.08
12	A	1426	1397	22.89
13	A	1417	1388	15.62
14	A	1398	1370	33.06
15	A	1303	1277	18.49
16	A	1251	1225	0.49
17	A	1231	1206	2.40
18	A	1100	1078	9.14
19	A	1065	1043	48.77
20	A	1047	1026	51.97
21	A	991	970	4.97
22	A	959	939	42.09
23	A	919	900	4.33
24	A	861	844	48.76
25	A	788	772	14.12
26	A	648	635	43.03
27	A	554	543	11.34
28	A	400	392	5.70
29	A	339	332	15.22
30	A	299	293	25.93
31	A	251	246	2.47
32	A	226	222	1.12
33	A	199	195	3.37
34	A	174	171	1.21
35	A	156	153	0.16
36	A	81	80	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	0.121	-0.009
H2	2.160	-0.032	1.081
H3	3.245	-0.284	-0.325
H4	2.276	1.208	-0.205
C5	1.156	-0.581	-0.724
H6	1.176	-1.678	-0.614
H7	1.025	-0.322	-1.788
C8	-0.811	1.615	-0.468
H9	-0.980	1.591	-1.553
H10	-1.711	1.942	0.071
H11	0.062	2.221	-0.185
S12	-0.494	-0.135	0.093
O13	-0.236	-0.089	1.698
O14	-1.641	-1.090	-0.545

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1057	1.1035	1.1044	1.4972	2.1900	2.2154	3.4537	3.8856	4.3770	3.0515	2.7762	3.0379	4.1271
H2	1.1057		1.7938	1.7902	2.1373	2.5599	3.0989	3.7336	4.4080	4.4610	3.3291	2.8340	2.4748	4.2671
H3	1.1035	1.7938		1.7826	2.1477	2.5119	2.6591	4.4811	4.7826	5.4473	4.0530	3.7655	4.0310	4.9565
H4	1.1044	1.7902	1.7826		2.1727	3.1149	2.5312	3.1247	3.5443	4.0632	2.4350	3.0924	3.4079	4.5530
C5	1.4972	2.1373	2.1477	2.1727		1.1029	1.1027	2.9592	3.1566	3.9005	3.0556	1.8944	2.8365	2.8478
H6	2.1900	2.5599	2.5119	3.1149	1.1029		1.7996	3.8491	4.0265	4.6805	4.0777	2.3815	3.1411	2.8779
H7	2.2154	3.0989	2.6591	2.5312	1.1027	1.7996		2.9776	2.7807	4.0081	3.1561	2.4249	3.7144	3.0393
C8	3.4537	3.7336	4.4811	3.1247	2.9592	3.8491	2.9776		1.0986	1.0985	1.0994	1.8647	2.8156	2.8304
H9	3.8856	4.4080	4.7826	3.5443	3.1566	4.0265	2.7807	1.0986		1.8153	1.8310	2.4335	3.7344	2.9387
H10	4.3770	4.4610	5.4473	4.0632	3.9005	4.6805	4.0081	1.0985	1.8153		1.8129	2.4069	2.9913	3.0945
H11	3.0515	3.3291	4.0530	2.4350	3.0556	4.0777	3.1561	1.0994	1.8310	1.8129		2.4364	2.9957	3.7402
S12	2.7762	2.8340	3.7655	3.0924	1.8944	2.3815	2.4249	1.8647	2.4335	2.4069	2.4364		1.6266	1.6229
O13	3.0379	2.4748	4.0310	3.4079	2.8365	3.1411	3.7144	2.8156	3.7344	2.9913	2.9957	1.6266		2.8300
O14	4.1271	4.2671	4.9565	4.5530	2.8478	2.8779	3.0393	2.8304	2.9387	3.0945	3.7402	1.6229	2.8300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.905	C1	C5	H7	116.050
C1	C5	S12	109.320	H2	C1	H3	108.582
H2	C1	H4	108.193	H2	C1	C5	109.471
H3	C1	H4	107.681	H3	C1	C5	110.427
H4	C1	C5	112.383	C5	S12	C8	103.848
C5	S12	O13	107.092	C5	S12	O14	107.874
H6	C5	H7	109.359	H6	C5	S12	101.966
H7	C5	S12	104.913	C8	S12	O13	107.306
C8	S12	O14	108.295	H9	C8	H10	111.430
H9	C8	H11	112.825	H9	C8	S12	107.589
H10	C8	H11	111.141	H10	C8	S12	105.707
H11	C8	S12	107.757	O13	S12	O14	121.127

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

using model chemistry: LSDA/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	-0.516
2	H	0.236
3	H	0.202
4	H	0.178
5	C	-0.534
6	H	0.260
7	H	0.226
8	C	-0.706
9	H	0.237
10	H	0.268
11	H	0.231
12	S	0.988
13	O	-0.539
14	O	-0.531

	x	y	z	Total
	3.629	3.264	-3.266	5.873
CHELPG
AIM
ESP

	x	y	z
x	10.006	-0.048	0.256
y	-0.048	8.615	0.099
z	0.256	0.099	8.440

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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