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	hartrees
Energy at 0K	-628.186042
Energy at 298.15K	-628.193331
Nuclear repulsion energy	288.919695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3633	66.50
2	A	3317	3120	4.99
3	A	3224	3033	7.95
4	A	3155	2968	27.21
5	A	3138	2952	11.28
6	A	3089	2905	36.85
7	A	1710	1608	32.75
8	A	1525	1434	2.02
9	A	1508	1418	4.05
10	A	1394	1311	83.85
11	A	1352	1272	8.76
12	A	1308	1230	57.63
13	A	1256	1181	1.04
14	A	1207	1135	12.67
15	A	1183	1113	88.15
16	A	1160	1091	20.83
17	A	1043	981	3.78
18	A	1024	963	0.85
19	A	941	885	20.05
20	A	851	800	33.08
21	A	837	787	0.64
22	A	776	730	34.55
23	A	713	670	2.13
24	A	549	517	3.45
25	A	511	480	2.49
26	A	436	410	12.34
27	A	381	359	14.78
28	A	277	261	116.69
29	A	249	235	3.05
30	A	186	175	3.73

Atom	x (Å)	y (Å)	z (Å)
S1	-1.554	-0.540	-0.092
C2	0.104	-1.117	0.091
C3	1.027	-0.141	0.028
C4	0.470	1.235	-0.229
C5	-0.977	1.163	0.257
O6	2.383	-0.387	-0.001
H7	0.312	-2.172	0.192
H8	1.021	2.016	0.301
H9	-1.628	1.877	-0.245
H10	0.522	1.454	-1.302
H11	-1.019	1.329	1.334
H12	2.848	0.394	0.325

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7654	2.6148	2.6954	1.8317	3.9407	2.4948	3.6497	2.4229	3.1221	2.4112	4.5199
C2	1.7654		1.3452	2.4016	2.5293	2.3945	1.0793	3.2715	3.4754	2.9540	2.9649	3.1418
C3	2.6148	1.3452		1.5061	2.4024	1.3778	2.1594	2.1742	3.3461	2.1370	2.8382	1.9213
C4	2.6954	2.4016	1.5061		1.5284	2.5176	3.4358	1.0934	2.1943	1.0964	2.1609	2.5825
C5	1.8317	2.5293	2.4024	1.5284		3.7093	3.5759	2.1734	1.0881	2.1819	1.0910	3.9028
O6	3.9407	2.3945	1.3778	2.5176	3.7093		2.7407	2.7783	4.6118	2.9227	4.0373	0.9665
H7	2.4948	1.0793	2.1594	3.4358	3.5759	2.7407		4.2488	4.5105	3.9269	3.9154	3.6108
H8	3.6497	3.2715	2.1742	1.0934	2.1734	2.7783	4.2488		2.7084	1.7709	2.3878	2.4431
H9	2.4229	3.4754	3.3461	2.1943	1.0881	4.6118	4.5105	2.7084		2.4327	1.7786	4.7498
H10	3.1221	2.9540	2.1370	1.0964	2.1819	2.9227	3.9269	1.7709	2.4327		3.0559	3.0305
H11	2.4112	2.9649	2.8382	2.1609	1.0910	4.0373	3.9154	2.3878	1.7786	3.0559		4.1048
H12	4.5199	3.1418	1.9213	2.5825	3.9028	0.9665	3.6108	2.4431	4.7498	3.0305	4.1048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.721	S1	C2	H7	120.650
S1	C5	C4	106.327	S1	C5	H9	109.507
S1	C5	H11	108.507	C2	S1	C5	89.343
C2	C3	C4	114.650	C2	C3	O6	123.125
C3	C2	H7	125.556	C3	C4	C5	104.689
C3	C4	H8	112.559	C3	C4	H10	109.389
C3	O6	H12	108.818	C4	C3	C5	37.980
C4	C5	H9	112.912	C4	C5	H11	110.053
C5	C4	H8	110.896	C5	C4	H10	111.395
H8	C4	H10	107.936	H9	C5	H11	109.409

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)

using model chemistry: MP2/6-31+G**

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	-0.093
2	C	0.009
3	C	-0.167
4	C	0.036
5	C	-0.395
6	O	-0.573
7	H	0.193
8	H	0.130
9	H	0.163
10	H	0.165
11	H	0.172
12	H	0.361

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)