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	hartrees
Energy at 0K	-665.318172
Energy at 298.15K	-665.323753
Nuclear repulsion energy	312.764267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3151	0.56
2	A	3115	3106	1.87
3	A	2998	2989	5.93
4	A	1554	1549	0.71
5	A	1415	1411	2.92
6	A	1230	1227	18.64
7	A	1144	1140	56.69
8	A	1077	1073	117.19
9	A	1003	1000	5.46
10	A	929	926	3.69
11	A	795	792	1.49
12	A	654	652	46.25
13	A	559	557	31.21
14	A	387	386	12.14
15	A	352	351	5.85
16	A	3059	3049	1.35
17	A	1255	1252	182.20
18	A	1048	1045	1.01
19	A	905	903	2.39
20	A	857	855	3.53
21	A	691	689	53.05
22	A	414	413	1.18
23	A	243	242	0.20
24	A	205	204	0.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.223	0.469	0.000
O2	0.566	1.123	1.276
O3	0.566	1.123	-1.276
C4	-1.435	-0.310	0.000
H5	-2.428	0.126	0.000
C6	-0.944	-1.556	0.000
H7	-1.491	-2.496	0.000
C8	0.566	-1.406	0.000
H9	1.088	-1.733	0.905
H10	1.088	-1.733	-0.905

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4744	1.4744	1.8315	2.6728	2.3375	3.4250	1.9064	2.5331	2.5331
O2	1.4744		2.5520	2.7724	3.4041	3.3299	4.3543	2.8326	2.9265	3.6311
O3	1.4744	2.5520		2.7724	3.4041	3.3299	4.3543	2.8326	3.6311	2.9265
C4	1.8315	2.7724	2.7724		1.0848	1.3395	2.1871	2.2818	3.0345	3.0345
H5	2.6728	3.4041	3.4041	1.0848		2.2435	2.7849	3.3637	4.0789	4.0789
C6	2.3375	3.3299	3.3299	1.3395	2.2435		1.0875	1.5179	2.2315	2.2315
H7	3.4250	4.3543	4.3543	2.1871	2.7849	1.0875		2.3284	2.8378	2.8378
C8	1.9064	2.8326	2.8326	2.2818	3.3637	1.5179	2.3284		1.0946	1.0946
H9	2.5331	2.9265	3.6311	3.0345	4.0789	2.2315	2.8378	1.0946		1.8104
H10	2.5331	3.6311	2.9265	3.0345	4.0789	2.2315	2.8378	1.0946	1.8104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.116	S1	C4	C6	93.681
S1	C8	C6	85.297	S1	C8	H9	112.305
S1	C8	H10	112.305	O2	S1	O3	119.872
O2	S1	C4	113.551	O2	S1	C8	113.213
O3	S1	C4	113.551	O3	S1	C8	113.213
C4	S1	C8	75.213	C4	C6	H7	128.315
C4	C6	C8	105.809	H5	C4	C6	135.203
C6	C8	H9	116.393	C6	C8	H10	116.393
H7	C6	C8	125.876	H9	C8	H10	111.578

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)

using model chemistry: BLYP/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	S	0.777
2	O	-0.415
3	O	-0.415
4	C	-0.134
5	H	0.118
6	C	-0.121
7	H	0.127
8	C	-0.160
9	H	0.111
10	H	0.111

	x	y	z	Total
	-2.015	-4.225	0.000	4.681
CHELPG
AIM
ESP

<r²>	152.862
(<r²>)^1/2	12.364

All results from a given calculation for C3H4O2S (2H-Thiete-1,1-dioxide)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)