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	hartrees
Energy at 0K	-667.640647
Energy at 298.15K	-667.650914
HF Energy	-667.640647
Nuclear repulsion energy	351.243685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3064	0.90
2	A	3212	3059	0.61
3	A	3182	3031	8.04
4	A	3165	3015	1.61
5	A	3154	3005	14.43
6	A	3103	2956	3.31
7	A	3097	2950	1.58
8	A	3078	2932	19.00
9	A	1521	1449	8.68
10	A	1511	1440	11.48
11	A	1479	1409	10.13
12	A	1467	1397	5.34
13	A	1460	1390	5.00
14	A	1428	1360	2.89
15	A	1371	1306	24.86
16	A	1351	1287	208.17
17	A	1319	1257	55.55
18	A	1272	1212	10.18
19	A	1159	1104	174.50
20	A	1092	1040	1.56
21	A	1079	1028	8.22
22	A	1006	958	4.07
23	A	984	938	5.06
24	A	978	931	28.04
25	A	817	778	49.09
26	A	747	711	25.89
27	A	662	630	11.20
28	A	498	475	23.63
29	A	447	426	34.59
30	A	404	385	8.01
31	A	326	311	1.10
32	A	286	273	1.58
33	A	250	238	2.77
34	A	215	205	0.66
35	A	173	165	0.80
36	A	103	99	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	0.171	0.048
H2	2.266	-0.005	1.126
H3	3.220	-0.206	-0.357
H4	2.249	1.250	-0.129
C5	1.116	-0.547	-0.626
H6	1.180	-1.632	-0.496
H7	1.044	-0.342	-1.697
C8	-0.768	1.574	-0.326
H9	-0.763	1.697	-1.409
H10	-1.751	1.824	0.076
H11	-0.004	2.185	0.154
S12	-0.499	-0.151	0.074
O13	-0.406	-0.258	1.532
O14	-1.496	-0.934	-0.660

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0921	1.0929	1.0936	1.5228	2.1795	2.1978	3.3739	3.7005	4.3546	3.0448	2.7947	3.0964	3.9949
H2	1.0921		1.7742	1.7751	2.1643	2.5406	3.0945	3.7158	4.3009	4.5373	3.3005	2.9617	2.7147	4.2667
H3	1.0929	1.7742		1.7645	2.1487	2.4931	2.5591	4.3674	4.5376	5.3871	4.0459	3.7438	4.0890	4.7814
H4	1.0936	1.7751	1.7645		2.1816	3.0953	2.5387	3.0408	3.3026	4.0465	2.4555	3.0909	3.4763	4.3674
C5	1.5228	2.1643	2.1487	2.1816		1.0942	1.0933	2.8529	3.0298	3.7861	3.0542	1.8033	2.6564	2.6403
H6	2.1795	2.5406	2.4931	3.0953	1.0942		1.7675	3.7551	3.9609	4.5671	4.0488	2.3091	2.9179	2.7699
H7	2.1978	3.0945	2.5591	2.5387	1.0933	1.7675		2.9734	2.7403	3.9567	3.3042	2.3567	3.5414	2.8067
C8	3.3739	3.7158	4.3674	3.0408	2.8529	3.7551	2.9734		1.0906	1.0912	1.0902	1.7917	2.6345	2.6329
H9	3.7005	4.3009	4.5376	3.3026	3.0298	3.9609	2.7403	1.0906		1.7890	1.8054	2.3846	3.5501	2.8322
H10	4.3546	4.5373	5.3871	4.0465	3.7861	4.5671	3.9567	1.0912	1.7890		1.7866	2.3391	2.8748	2.8658
H11	3.0448	3.3005	4.0459	2.4555	3.0542	4.0488	3.3042	1.0902	1.8054	1.7866		2.3901	2.8339	3.5525
S12	2.7947	2.9617	3.7438	3.0909	1.8033	2.3091	2.3567	1.7917	2.3846	2.3391	2.3901		1.4654	1.4648
O13	3.0964	2.7147	4.0890	3.4763	2.6564	2.9179	3.5414	2.6345	3.5501	2.8748	2.8339	1.4654		2.5401
O14	3.9949	4.2667	4.7814	4.3674	2.6403	2.7699	2.8067	2.6329	2.8322	2.8658	3.5525	1.4648	2.5401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.739	C1	C5	H7	113.276
C1	C5	S12	114.065	H2	C1	H3	108.580
H2	C1	H4	108.611	H2	C1	C5	110.646
H3	C1	H4	107.601	H3	C1	C5	109.358
H4	C1	C5	111.942	C5	S12	C8	105.045
C5	S12	O13	108.275	C5	S12	O14	107.332
H6	C5	H7	107.801	H6	C5	S12	102.928
H7	C5	S12	106.300	C8	S12	O13	107.543
C8	S12	O14	107.478	H9	C8	H10	110.164
H9	C8	H11	111.762	H9	C8	S12	109.227
H10	C8	H11	109.976	H10	C8	S12	105.889
H11	C8	S12	109.649	O13	S12	O14	120.195

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.509
2	H	0.207
3	H	0.178
4	H	0.158
5	C	-0.370
6	H	0.224
7	H	0.202
8	C	-0.520
9	H	0.203
10	H	0.229
11	H	0.203
12	S	0.920
13	O	-0.561
14	O	-0.564

	x	y	z	Total
	3.455	2.998	-2.281	5.112
CHELPG
AIM
ESP

	x	y	z
x	9.699	-0.074	0.136
y	-0.074	8.786	0.072
z	0.136	0.072	8.547

<r²>	191.765
(<r²>)^1/2	13.848

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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