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	hartrees
Energy at 0K	-667.731715
Energy at 298.15K	-667.741628
HF Energy	-667.731715
Nuclear repulsion energy	349.471749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3078	3.64
2	A	3117	3073	1.81
3	A	3085	3042	13.64
4	A	3066	3023	5.58
5	A	3055	3012	15.17
6	A	3014	2972	3.28
7	A	3012	2970	5.91
8	A	2995	2953	20.42
9	A	1476	1456	5.72
10	A	1470	1450	7.49
11	A	1433	1413	6.50
12	A	1429	1409	3.55
13	A	1423	1403	2.14
14	A	1385	1366	1.78
15	A	1301	1283	45.85
16	A	1293	1275	114.35
17	A	1260	1242	39.00
18	A	1237	1220	11.31
19	A	1105	1089	132.95
20	A	1052	1037	0.81
21	A	1033	1019	9.18
22	A	964	951	1.94
23	A	938	925	29.49
24	A	931	918	2.51
25	A	772	761	37.39
26	A	683	673	42.67
27	A	601	592	15.42
28	A	474	468	15.07
29	A	422	416	22.70
30	A	380	375	5.11
31	A	302	297	0.73
32	A	271	267	1.40
33	A	217	214	1.56
34	A	202	199	0.95
35	A	183	180	0.12
36	A	72	71	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.283	0.158	0.058
H2	2.258	-0.035	1.133
H3	3.234	-0.211	-0.338
H4	2.256	1.240	-0.101
C5	1.127	-0.544	-0.638
H6	1.175	-1.632	-0.527
H7	1.053	-0.313	-1.705
C8	-0.740	1.604	-0.295
H9	-0.703	1.748	-1.376
H10	-1.730	1.849	0.091
H11	0.025	2.185	0.220
S12	-0.508	-0.155	0.073
O13	-0.425	-0.301	1.530
O14	-1.507	-0.905	-0.693

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0922	1.0944	1.0939	1.5220	2.1855	2.2008	3.3692	3.6743	4.3554	3.0389	2.8090	3.1165	4.0084
H2	1.0922		1.7747	1.7745	2.1624	2.5454	3.0952	3.7024	4.2705	4.5321	3.2784	2.9646	2.7252	4.2743
H3	1.0944	1.7747		1.7663	2.1544	2.5089	2.5755	4.3686	4.5180	5.3920	4.0439	3.7649	4.1095	4.8051
H4	1.0939	1.7745	1.7663		2.1788	3.0981	2.5357	3.0237	3.2614	4.0371	2.4440	3.1011	3.4962	4.3724
C5	1.5220	2.1624	2.1544	2.1788		1.0944	1.0936	2.8657	3.0237	3.7973	3.0659	1.8244	2.6770	2.6594
H6	2.1855	2.5454	2.5089	3.0981	1.0944		1.7721	3.7661	3.9579	4.5753	4.0558	2.3175	2.9257	2.7835
H7	2.2008	3.0952	2.5755	2.5357	1.0936	1.7721		2.9785	2.7270	3.9550	3.3168	2.3705	3.5559	2.8160
C8	3.3692	3.7024	4.3686	3.0237	2.8657	3.7661	2.9785		1.0908	1.0913	1.0903	1.8116	2.6563	2.6539
H9	3.6743	4.2705	4.5180	3.2614	3.0237	3.9579	2.7270	1.0908		1.7935	1.8077	2.3994	3.5660	2.8555
H10	4.3554	4.5321	5.3920	4.0371	3.7973	4.5753	3.9550	1.0913	1.7935		1.7922	2.3474	2.8975	2.8723
H11	3.0389	3.2784	4.0439	2.4440	3.0659	4.0558	3.3168	1.0903	1.8077	1.7922		2.4051	2.8461	3.5688
S12	2.8090	2.9646	3.7649	3.1011	1.8244	2.3175	2.3705	1.8116	2.3994	2.3474	2.4051		1.4666	1.4657
O13	3.1165	2.7252	4.1095	3.4962	2.6770	2.9257	3.5559	2.6563	3.5660	2.8975	2.8461	1.4666		2.5450
O14	4.0084	4.2743	4.8051	4.3724	2.6594	2.7835	2.8160	2.6539	2.8555	2.8723	3.5688	1.4657	2.5450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.973	C1	C5	H7	113.283
C1	C5	S12	114.220	H2	C1	H3	108.580
H2	C1	H4	108.487	H2	C1	C5	110.491
H3	C1	H4	107.612	H3	C1	C5	109.783
H4	C1	C5	111.788	C5	S12	C8	104.414
C5	S12	O13	108.439	C5	S12	O14	107.475
H6	C5	H7	107.838	H6	C5	S12	102.479
H7	C5	S12	106.265	C8	S12	O13	107.639
C8	S12	O14	107.546	H9	C8	H10	110.294
H9	C8	H11	111.751	H9	C8	S12	109.251
H10	C8	H11	110.144	H10	C8	S12	105.490
H11	C8	S12	109.717	O13	S12	O14	120.241

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

using model chemistry: B97D3/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	-0.268
2	H	0.115
3	H	0.095
4	H	0.086
5	C	-0.182
6	H	0.108
7	H	0.099
8	C	-0.278
9	H	0.101
10	H	0.119
11	H	0.104
12	S	0.792
13	O	-0.447
14	O	-0.444

	x	y	z	Total
	3.022	2.656	-1.953	4.472
CHELPG
AIM
ESP

	x	y	z
x	10.359	-0.250	0.089
y	-0.250	9.266	0.059
z	0.089	0.059	8.663

<r²>	193.199
(<r²>)^1/2	13.900

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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