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	hartrees
Energy at 0K	-624.617319
Energy at 298.15K	-624.624539
Nuclear repulsion energy	281.041232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3359	12.08
2	A	3212	3066	8.14
3	A	3199	3053	4.18
4	A	3181	3036	8.17
5	A	3142	2999	11.98
6	A	3127	2984	19.97
7	A	1705	1627	50.36
8	A	1578	1506	1.65
9	A	1569	1497	5.65
10	A	1455	1389	1.00
11	A	1318	1258	7.84
12	A	1294	1235	5.93
13	A	1257	1200	5.47
14	A	1202	1147	0.12
15	A	1190	1136	2.87
16	A	1136	1085	193.28
17	A	1023	977	23.78
18	A	972	927	0.93
19	A	905	864	0.08
20	A	874	834	0.28
21	A	800	764	64.67
22	A	734	701	16.24
23	A	688	657	1.93
24	A	581	555	0.05
25	A	484	462	1.57
26	A	469	448	0.35
27	A	413	394	143.72
28	A	363	346	13.69
29	A	241	230	3.93
30	A	84	80	3.53

Atom	x (Å)	y (Å)	z (Å)
S1	-1.613	-0.529	-0.000
C2	0.179	-1.203	0.000
C3	1.071	0.022	-0.000
C4	0.500	1.239	-0.000
C5	-1.010	1.311	0.000
O6	2.432	-0.303	-0.000
H7	0.342	-1.805	0.895
H8	1.069	2.165	-0.000
H9	-1.409	1.792	-0.895
H10	0.342	-1.805	-0.895
H11	-1.409	1.792	0.896
H12	2.969	0.533	0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.9139	2.7392	2.7553	1.9360	4.0513	2.4999	3.8012	2.4963	2.4999	2.4963	4.7030
C2	1.9139		1.5148	2.4629	2.7803	2.4264	1.0911	3.4830	3.5059	1.0911	3.5057	3.2858
C3	2.7392	1.5148		1.3441	2.4473	1.4000	2.1610	2.1426	3.1753	2.1610	3.1751	1.9659
C4	2.7553	2.4629	1.3441		1.5120	2.4720	3.1771	1.0864	2.1799	3.1771	2.1799	2.5676
C5	1.9360	2.7803	2.4473	1.5120		3.8018	3.5124	2.2479	1.0920	3.5125	1.0920	4.0542
O6	4.0513	2.4264	1.4000	2.4720	3.8018		2.7253	2.8189	4.4660	2.7252	4.4658	0.9932
H7	2.4999	1.0911	2.1610	3.1771	3.5124	2.7253		4.1339	4.3830	1.7898	4.0005	3.6285
H8	3.8012	3.4830	2.1426	1.0864	2.2479	2.8189	4.1339		2.6610	4.1338	2.6612	2.5041
H9	2.4963	3.5059	3.1753	2.1799	1.0920	4.4660	4.3830	2.6610		4.0008	1.7908	4.6426
H10	2.4999	1.0911	2.1610	3.1771	3.5125	2.7252	1.7898	4.1338	4.0008		4.3829	3.6291
H11	2.4963	3.5057	3.1751	2.1799	1.0920	4.4658	4.0005	2.6612	1.7908	4.3829		4.6420
H12	4.7030	3.2858	1.9659	2.5676	4.0542	0.9932	3.6285	2.5041	4.6426	3.6291	4.6420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.456	S1	C2	H7	109.528
S1	C2	H10	109.525	S1	C5	C4	105.426
S1	C5	H9	107.779	S1	C5	H11	107.776
C2	S1	C5	92.467	C2	C3	C4	118.840
C2	C3	O6	112.640	C3	C2	H7	111.005
C3	C2	H10	111.006	C3	C4	C5	117.812
C3	C4	H8	123.309	C3	O6	H12	109.281
C4	C3	O6	128.520	C4	C5	H9	112.677
C4	C5	H11	112.678	C5	C4	H8	118.879
H7	C2	H10	110.204	H9	C5	H11	110.161

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)

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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Number	Element	Mulliken
1	S	0.248
2	C	-0.689
3	C	0.383
4	C	-0.284
5	C	-0.658
6	O	-0.689
7	H	0.275
8	H	0.233
9	H	0.256
10	H	0.275
11	H	0.256
12	H	0.393

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)