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	hartrees
Energy at 0K	-667.784453
Energy at 298.15K	-667.794670
HF Energy	-667.784453
Nuclear repulsion energy	353.262504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3057	0.96
2	A	3191	3052	0.70
3	A	3161	3024	7.80
4	A	3145	3008	2.55
5	A	3134	2998	13.17
6	A	3090	2956	3.29
7	A	3085	2951	1.73
8	A	3067	2934	15.50
9	A	1517	1451	7.02
10	A	1504	1439	8.63
11	A	1473	1409	7.29
12	A	1459	1396	4.69
13	A	1452	1389	1.75
14	A	1421	1359	1.95
15	A	1365	1306	229.98
16	A	1352	1294	32.20
17	A	1310	1254	16.24
18	A	1270	1215	6.60
19	A	1173	1122	156.97
20	A	1086	1038	1.99
21	A	1073	1026	4.00
22	A	999	955	2.61
23	A	971	929	0.98
24	A	966	924	36.91
25	A	810	775	44.25
26	A	738	706	24.00
27	A	659	630	12.95
28	A	503	481	21.07
29	A	451	431	31.06
30	A	405	387	5.55
31	A	326	312	0.77
32	A	285	273	1.57
33	A	239	228	2.41
34	A	214	205	0.50
35	A	152	145	1.19
36	A	102	97	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	2.269	0.169	0.055
H2	2.252	-0.019	1.126
H3	3.210	-0.200	-0.349
H4	2.237	1.246	-0.110
C5	1.114	-0.540	-0.629
H6	1.171	-1.622	-0.509
H7	1.041	-0.322	-1.694
C8	-0.763	1.573	-0.311
H9	-0.760	1.702	-1.390
H10	-1.742	1.814	0.098
H11	0.004	2.172	0.172
S12	-0.495	-0.151	0.070
O13	-0.411	-0.275	1.518
O14	-1.489	-0.922	-0.662

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0879	1.0890	1.0895	1.5179	2.1749	2.1923	3.3608	3.6892	4.3344	3.0260	2.7825	3.0856	3.9780
H2	1.0879		1.7684	1.7682	2.1559	2.5323	3.0840	3.6995	4.2852	4.5122	3.2810	2.9462	2.7038	4.2436
H3	1.0890	1.7684		1.7589	2.1426	2.4915	2.5556	4.3511	4.5241	5.3642	4.0227	3.7298	4.0753	4.7650
H4	1.0895	1.7682	1.7589		2.1724	3.0852	2.5295	3.0246	3.2910	4.0243	2.4345	3.0739	3.4609	4.3460
C5	1.5179	2.1559	2.1426	2.1724		1.0902	1.0891	2.8437	3.0192	3.7707	3.0379	1.7970	2.6470	2.6308
H6	2.1749	2.5323	2.4915	3.0852	1.0902		1.7632	3.7397	3.9436	4.5444	4.0276	2.2970	2.9028	2.7547
H7	2.1923	3.0840	2.5556	2.5295	1.0891	1.7632		2.9596	2.7267	3.9388	3.2835	2.3455	3.5256	2.7973
C8	3.3608	3.6995	4.3511	3.0246	2.8437	3.7397	2.9596		1.0866	1.0874	1.0863	1.7853	2.6241	2.6220
H9	3.6892	4.2852	4.5241	3.2910	3.0192	3.9436	2.7267	1.0866		1.7856	1.8010	2.3734	3.5340	2.8187
H10	4.3344	4.5122	5.3642	4.0243	3.7707	4.5444	3.9388	1.0874	1.7856		1.7832	2.3262	2.8550	2.8502
H11	3.0260	3.2810	4.0227	2.4345	3.0379	4.0276	3.2835	1.0863	1.8010	1.7832		2.3781	2.8242	3.5353
S12	2.7825	2.9462	3.7298	3.0739	1.7970	2.2970	2.3455	1.7853	2.3734	2.3262	2.3781		1.4562	1.4554
O13	3.0856	2.7038	4.0753	3.4609	2.6470	2.9028	3.5256	2.6241	3.5340	2.8550	2.8242	1.4562		2.5170
O14	3.9780	4.2436	4.7650	4.3460	2.6308	2.7547	2.7973	2.6220	2.8187	2.8502	3.5353	1.4554	2.5170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.960	C1	C5	H7	113.456
C1	C5	S12	113.887	H2	C1	H3	108.654
H2	C1	H4	108.596	H2	C1	C5	110.570
H3	C1	H4	107.682	H3	C1	C5	109.448
H4	C1	C5	111.797	C5	S12	C8	105.084
C5	S12	O13	108.456	C5	S12	O14	107.508
H6	C5	H7	108.009	H6	C5	S12	102.653
H7	C5	S12	106.104	C8	S12	O13	107.667
C8	S12	O14	107.574	H9	C8	H10	110.434
H9	C8	H11	111.960	H9	C8	S12	109.030
H10	C8	H11	110.243	H10	C8	S12	105.563
H11	C8	S12	109.400	O13	S12	O14	119.643

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.837
2	H	0.255
3	H	0.221
4	H	0.297
5	C	-0.449
6	H	0.194
7	H	0.248
8	C	-0.942
9	H	0.261
10	H	0.212
11	H	0.277
12	S	2.284
13	O	-1.011
14	O	-1.010

	x	y	z	Total
	3.318	2.866	-2.104	4.863
CHELPG
AIM
ESP

	x	y	z
x	10.405	-0.152	0.072
y	-0.152	9.452	0.043
z	0.072	0.043	8.925

<r²>	189.852
(<r²>)^1/2	13.779

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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