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	hartrees
Energy at 0K	-662.776119
Energy at 298.15K	-662.786547
HF Energy	-662.122096
Nuclear repulsion energy	351.446888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3045	2.70
2	A	3191	3035	6.59
3	A	3187	3031	0.24
4	A	3173	3018	15.37
5	A	3152	2999	1.82
6	A	3101	2950	8.99
7	A	3101	2950	3.65
8	A	3099	2948	2.46
9	A	1608	1530	8.83
10	A	1600	1522	11.47
11	A	1562	1486	4.56
12	A	1559	1483	16.71
13	A	1548	1472	3.74
14	A	1498	1425	7.29
15	A	1462	1391	25.84
16	A	1418	1349	145.60
17	A	1370	1304	28.87
18	A	1336	1271	7.10
19	A	1195	1137	129.76
20	A	1125	1070	9.73
21	A	1109	1055	11.90
22	A	1042	991	30.14
23	A	1035	984	4.08
24	A	993	945	1.59
25	A	844	803	56.20
26	A	762	725	53.97
27	A	680	647	20.21
28	A	521	496	20.16
29	A	454	432	23.39
30	A	414	394	11.43
31	A	326	310	1.78
32	A	306	291	0.95
33	A	241	229	2.39
34	A	223	212	1.32
35	A	211	201	0.14
36	A	103	98	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.261	0.126	0.056
H2	2.199	-0.183	1.102
H3	3.204	-0.228	-0.372
H4	2.251	1.219	0.009
C5	1.070	-0.481	-0.720
H6	1.146	-1.575	-0.742
H7	1.018	-0.125	-1.754
C8	-0.739	1.585	-0.249
H9	-0.805	1.763	-1.325
H10	-1.683	1.874	0.223
H11	0.073	2.172	0.187
S12	-0.503	-0.154	0.074
O13	-0.326	-0.330	1.521
O14	-1.538	-0.898	-0.650

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0929	1.0938	1.0944	1.5453	2.1848	2.2095	3.3502	3.7402	4.3179	2.9983	2.7778	3.0076	3.9978
H2	1.0929		1.7847	1.7786	2.1639	2.5396	3.0911	3.6856	4.3247	4.4806	3.3015	2.8906	2.5633	4.1891
H3	1.0938	1.7847		1.7743	2.1764	2.4869	2.5874	4.3414	4.5764	5.3532	3.9839	3.7335	4.0061	4.7971
H4	1.0944	1.7786	1.7743		2.1944	3.0972	2.5365	3.0230	3.3786	3.9938	2.3833	3.0774	3.3647	4.3901
C5	1.5453	2.1639	2.1764	2.1944		1.0970	1.0952	2.7864	2.9862	3.7441	2.9753	1.7914	2.6439	2.6424
H6	2.1848	2.5396	2.4869	3.0972	1.0970		1.7726	3.7130	3.9100	4.5648	4.0067	2.3244	2.9731	2.7701
H7	2.2095	3.0911	2.5874	2.5365	1.0952	1.7726		2.8776	2.6597	3.8998	3.1523	2.3782	3.5458	2.8904
C8	3.3502	3.6856	4.3414	3.0230	2.7864	3.7130	2.8776		1.0929	1.0947	1.0924	1.7853	2.6400	2.6396
H9	3.7402	4.3247	4.5764	3.3786	2.9862	3.9100	2.6597	1.0929		1.7838	1.7962	2.3926	3.5647	2.8412
H10	4.3179	4.4806	5.3532	3.9938	3.7441	4.5648	3.8998	1.0947	1.7838		1.7817	2.3522	2.8955	2.9104
H11	2.9983	3.3015	3.9839	2.3833	2.9753	4.0067	3.1523	1.0924	1.7962	1.7817		2.3989	2.8625	3.5665
S12	2.7778	2.8906	3.7335	3.0774	1.7914	2.3244	2.3782	1.7853	2.3926	2.3522	2.3989		1.4680	1.4663
O13	3.0076	2.5633	4.0061	3.3647	2.6439	2.9731	3.5458	2.6400	3.5647	2.8955	2.8625	1.4680		2.5505
O14	3.9978	4.1891	4.7971	4.3901	2.6424	2.7701	2.8904	2.6396	2.8412	2.9104	3.5665	1.4663	2.5505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.404	C1	C5	H7	112.491
C1	C5	S12	112.504	H2	C1	H3	109.399
H2	C1	H4	108.806	H2	C1	C5	109.005
H3	C1	H4	108.356	H3	C1	C5	109.928
H4	C1	C5	111.318	C5	S12	C8	102.347
C5	S12	O13	108.009	C5	S12	O14	107.999
H6	C5	H7	107.922	H6	C5	S12	104.590
H7	C5	S12	108.537	C8	S12	O13	108.088
C8	S12	O14	108.140	H9	C8	H10	109.254
H9	C8	H11	110.564	H9	C8	S12	110.130
H10	C8	H11	109.112	H10	C8	S12	107.071
H11	C8	S12	110.629	O13	S12	O14	120.734

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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