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	hartrees
Energy at 0K	-627.433982
Energy at 298.15K	-627.441441
HF Energy	-627.433982
Nuclear repulsion energy	290.718354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4172	3774	111.74
2	A	3379	3056	8.08
3	A	3268	2956	14.40
4	A	3209	2903	44.33
5	A	3174	2871	17.16
6	A	3145	2845	52.31
7	A	1866	1688	77.46
8	A	1618	1463	3.75
9	A	1597	1444	2.15
10	A	1507	1363	120.80
11	A	1433	1296	40.98
12	A	1411	1276	45.47
13	A	1342	1214	3.90
14	A	1288	1165	12.31
15	A	1264	1144	117.32
16	A	1245	1126	11.34
17	A	1097	992	3.79
18	A	1055	954	1.30
19	A	981	887	18.86
20	A	918	830	36.75
21	A	890	805	32.69
22	A	871	788	1.12
23	A	749	678	4.24
24	A	589	533	3.98
25	A	547	495	3.23
26	A	505	457	6.39
27	A	412	372	3.90
28	A	268	243	8.62
29	A	201	181	107.92
30	A	164	149	4.32

Atom	x (Å)	y (Å)	z (Å)
S1	-1.543	-0.547	-0.077
C2	0.127	-1.117	0.074
C3	1.023	-0.158	0.009
C4	0.480	1.231	-0.188
C5	-0.996	1.172	0.212
O6	2.353	-0.374	0.019
H7	0.338	-2.162	0.159
H8	1.013	1.963	0.411
H9	-1.613	1.850	-0.355
H10	0.600	1.516	-1.230
H11	-1.110	1.390	1.264
H12	2.825	0.421	0.186

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7709	2.5960	2.6955	1.8269	3.9012	2.4906	3.6154	2.4137	3.1899	2.3954	4.4813
C2	1.7709		1.3138	2.3894	2.5535	2.3480	1.0696	3.2232	3.4664	2.9761	3.0386	3.1079
C3	2.5960	1.3138		1.5047	2.4257	1.3484	2.1231	2.1594	3.3336	2.1251	2.9189	1.9014
C4	2.6955	2.3894	1.5047		1.5302	2.4759	3.4143	1.0857	2.1893	1.0870	2.1592	2.5086
C5	1.8269	2.5535	2.4257	1.5302		3.6940	3.5916	2.1680	1.0783	2.1785	1.0804	3.8937
O6	3.9012	2.3480	1.3484	2.4759	3.6940		2.6980	2.7230	4.5632	2.8647	4.0814	0.9396
H7	2.4906	1.0696	2.1231	3.4143	3.5916	2.6980		4.1881	4.4911	3.9404	3.9921	3.5862
H8	3.6154	3.2232	2.1594	1.0857	2.1680	2.7230	4.1881		2.7382	1.7507	2.3586	2.3899
H9	2.4137	3.4664	3.3336	2.1893	1.0783	4.5632	4.4911	2.7382		2.4037	1.7570	4.6936
H10	3.1899	2.9761	2.1251	1.0870	2.1785	2.8647	3.9404	1.7507	2.4037		3.0271	2.8548
H11	2.3954	3.0386	2.9189	2.1592	1.0804	4.0814	3.9921	2.3586	1.7570	3.0271		4.1934
H12	4.4813	3.1079	1.9014	2.5086	3.8937	0.9396	3.5862	2.3899	4.6936	2.8548	4.1934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.788	S1	C2	H7	120.513
S1	C5	C4	106.486	S1	C5	H9	109.661
S1	C5	H11	108.206	C2	S1	C5	90.416
C2	C3	C4	115.775	C2	C3	O6	123.752
C3	C2	H7	125.631	C3	C4	C5	106.120
C3	C4	H8	111.929	C3	C4	H10	109.102
C3	O6	H12	111.153	C4	C3	C5	37.303
C4	C5	H9	112.987	C4	C5	H11	110.416
C5	C4	H8	110.801	C5	C4	H10	111.564
H8	C4	H10	107.370	H9	C5	H11	108.961

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

using model chemistry: HF/daug-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	-0.599
2	C	-0.577
3	C	1.497
4	C	-1.253
5	C	-0.508
6	O	-1.052
7	H	0.971
8	H	0.339
9	H	0.574
10	H	0.144
11	H	0.425
12	H	0.039

	x	y	z	Total
	1.466	2.915	0.424	3.290
CHELPG
AIM
ESP

	x	y	z
x	11.708	1.001	0.039
y	1.001	10.474	-0.040
z	0.039	-0.040	7.669

<r²>	187.666
(<r²>)^1/2	13.699

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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