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	hartrees
Energy at 0K	-661.765942
Energy at 298.15K	-661.775489
Nuclear repulsion energy	338.394803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3103	1.76
2	A	3145	3093	0.63
3	A	3114	3063	0.39
4	A	3082	3031	1.96
5	A	3049	2999	7.81
6	A	3039	2989	3.22
7	A	3025	2975	1.61
8	A	2971	2922	11.77
9	A	1503	1479	16.46
10	A	1487	1463	26.16
11	A	1447	1423	29.71
12	A	1441	1417	1.62
13	A	1430	1407	19.27
14	A	1402	1379	42.53
15	A	1305	1284	26.69
16	A	1241	1221	5.69
17	A	1237	1217	1.88
18	A	1151	1132	82.84
19	A	1075	1058	14.59
20	A	1049	1031	15.84
21	A	998	981	3.74
22	A	963	948	57.37
23	A	923	908	10.09
24	A	919	904	9.62
25	A	789	776	20.70
26	A	629	619	61.62
27	A	555	546	19.03
28	A	434	427	6.90
29	A	376	370	9.56
30	A	313	308	22.15
31	A	256	252	2.48
32	A	234	230	1.97
33	A	220	216	3.04
34	A	187	184	1.02
35	A	170	167	0.06
36	A	91	90	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	2.219	0.051	0.048
H2	1.980	-0.383	1.040
H3	3.198	-0.320	-0.297
H4	2.283	1.149	0.160
C5	1.119	-0.345	-0.896
H6	1.134	-1.416	-1.160
H7	1.015	0.270	-1.804
C8	-0.754	1.687	-0.117
H9	-1.017	1.885	-1.165
H10	-1.571	1.967	0.562
H11	0.188	2.175	0.177
S12	-0.501	-0.154	0.061
O13	-0.177	-0.466	1.584
O14	-1.661	-0.938	-0.671

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1086	1.1025	1.1050	1.5024	2.1882	2.2198	3.3965	3.9124	4.2777	2.9418	2.7270	2.8919	4.0680
H2	1.1086		1.8092	1.7919	2.1195	2.5738	3.0738	3.6189	4.3582	4.2855	3.2409	2.6772	2.2263	4.0617
H3	1.1025	1.8092		1.7894	2.1633	2.4912	2.7172	4.4354	4.8357	5.3584	3.9387	3.7194	3.8660	4.9125
H4	1.1050	1.7919	1.7894		2.1685	3.1049	2.4980	3.0967	3.6324	3.9611	2.3339	3.0751	3.2687	4.5392
C5	1.5024	2.1195	2.1633	2.1685		1.1027	1.1017	2.8711	3.1002	3.8355	2.8937	1.8912	2.8007	2.8520
H6	2.1882	2.5738	2.4912	3.1049	1.1027		1.8083	3.7782	3.9397	4.6609	3.9471	2.3988	3.1856	2.8775
H7	2.2198	3.0738	2.7172	2.4980	1.1017	1.8083		2.8259	2.6739	3.8950	2.8713	2.4407	3.6663	3.1479
C8	3.3965	3.6189	4.4354	3.0967	2.8711	3.7782	2.8259		1.0992	1.0990	1.1005	1.8661	2.8030	2.8318
H9	3.9124	4.3582	4.8357	3.6324	3.1002	3.9397	2.6739	1.0992		1.8157	1.8272	2.4344	3.7134	2.9374
H10	4.2777	4.2855	5.3584	3.9611	3.8355	4.6609	3.8950	1.0990	1.8157		1.8126	2.4277	2.9843	3.1565
H11	2.9418	3.2409	3.9387	2.3339	2.8937	3.9471	2.8713	1.1005	1.8272	1.8126		2.4313	3.0143	3.7188
S12	2.7270	2.6772	3.7194	3.0751	1.8912	2.3988	2.4407	1.8661	2.4344	2.4277	2.4313		1.5879	1.5802
O13	2.8919	2.2263	3.8660	3.2687	2.8007	3.1856	3.6663	2.8030	3.7134	2.9843	3.0143	1.5879		2.7400
O14	4.0680	4.0617	4.9125	4.5392	2.8520	2.8775	3.1479	2.8318	2.9374	3.1565	3.7188	1.5802	2.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.385	C1	C5	H7	116.099
C1	C5	S12	106.379	H2	C1	H3	109.816
H2	C1	H4	108.092	H2	C1	C5	107.575
H3	C1	H4	108.306	H3	C1	C5	111.366
H4	C1	C5	111.629	C5	S12	C8	99.661
C5	S12	O13	106.904	C5	S12	O14	110.167
H6	C5	H7	110.229	H6	C5	S12	103.332
H7	C5	S12	106.257	C8	S12	O13	108.225
C8	S12	O14	110.231	H9	C8	H10	111.374
H9	C8	H11	112.334	H9	C8	S12	107.532
H10	C8	H11	110.992	H10	C8	S12	107.065
H11	C8	S12	107.249	O13	S12	O14	119.738

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

using model chemistry: LSDA/3-21G

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	-0.662
2	H	0.265
3	H	0.245
4	H	0.221
5	C	-0.740
6	H	0.293
7	H	0.263
8	C	-0.951
9	H	0.272
10	H	0.297
11	H	0.270
12	S	1.244
13	O	-0.513
14	O	-0.506

	x	y	z	Total
	2.731	3.233	-2.186	4.763
CHELPG
AIM
ESP

	x	y	z
x	9.351	-0.179	0.152
y	-0.179	8.006	0.073
z	0.152	0.073	7.588

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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