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	hartrees
Energy at 0K	-629.210897
Energy at 298.15K	-629.218260
HF Energy	-628.860013
Nuclear repulsion energy	292.248236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3658	57.78
2	A	3204	3073	8.81
3	A	3149	3021	11.20
4	A	3090	2964	42.95
5	A	3076	2951	7.06
6	A	3015	2892	51.52
7	A	1675	1607	142.24
8	A	1508	1446	0.27
9	A	1488	1427	3.42
10	A	1388	1332	11.47
11	A	1341	1287	17.75
12	A	1301	1248	5.58
13	A	1271	1220	22.02
14	A	1193	1145	3.49
15	A	1160	1112	0.38
16	A	1141	1095	196.87
17	A	1044	1001	15.74
18	A	1006	966	15.94
19	A	931	893	13.42
20	A	873	837	1.42
21	A	733	703	44.74
22	A	696	667	3.04
23	A	684	656	11.82
24	A	629	603	5.92
25	A	533	511	4.05
26	A	471	452	2.81
27	A	363	348	8.75
28	A	343	329	86.24
29	A	257	246	8.31
30	A	166	159	1.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.063	-1.266	-0.112
C2	-0.852	0.247	0.024
C3	-0.119	1.364	0.024
C4	1.352	1.120	-0.169
C5	1.604	-0.333	0.259
O6	-2.196	0.088	0.077
H7	-0.548	2.354	0.074
H8	1.969	1.794	0.425
H9	1.778	-0.398	1.331
H10	1.636	1.263	-1.217
H11	2.430	-0.799	-0.269
H12	-2.607	0.957	0.008

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7742	2.6401	2.7131	1.8395	2.6410	3.6763	3.6452	2.4035	3.1771	2.4178	3.4765
C2	1.7742		1.3362	2.3786	2.5346	1.3545	2.1291	3.2426	3.0072	2.9606	3.4575	1.8926
C3	2.6401	1.3362		1.5027	2.4288	2.4391	1.0804	2.1690	2.8998	2.1516	3.3553	2.5214
C4	2.7131	2.3786	1.5027		1.5356	3.7035	2.2782	1.0903	2.1767	1.0948	2.2037	3.9657
C5	1.8395	2.5346	2.4288	1.5356		3.8277	3.4471	2.1639	1.0878	2.1737	1.0858	4.4108
O6	2.6410	1.3545	2.4391	3.7035	3.8277		2.8022	4.5149	4.1956	4.2126	4.7233	0.9638
H7	3.6763	2.1291	1.0804	2.2782	3.4471	2.8022		2.6029	3.8166	2.7617	4.3505	2.4885
H8	3.6452	3.2426	2.1690	1.0903	2.1639	4.5149	2.6029		2.3793	1.7577	2.7234	4.6705
H9	2.4035	3.0072	2.8998	2.1767	1.0878	4.1956	3.8166	2.3793		3.0446	1.7734	4.7763
H10	3.1771	2.9606	2.1516	1.0948	2.1737	4.2126	2.7617	1.7577	3.0446		2.4041	4.4269
H11	2.4178	3.4575	3.3553	2.2037	1.0858	4.7233	4.3505	2.7234	1.7734	2.4041		5.3412
H12	3.4765	1.8926	2.5214	3.9657	4.4108	0.9638	2.4885	4.6705	4.7763	4.4269	5.3412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.440	S1	C2	O6	114.490
S1	C5	C4	106.651	S1	C5	H9	107.593
S1	C5	H11	108.733	C2	S1	C5	89.058
C2	C3	C4	113.698	C2	C3	H7	123.179
C2	O6	H12	108.261	C3	C2	O6	130.046
C3	C4	C5	106.145	C3	C4	H8	112.571
C3	C4	H10	110.880	C4	C3	H7	122.927
C4	C5	H9	110.995	C4	C5	H11	113.305
C5	C4	H8	109.830	C5	C4	H10	110.336
H8	C4	H10	107.110	H9	C5	H11	109.353

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)

using model chemistry: B2PLYP/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	-0.052
2	C	0.174
3	C	-0.293
4	C	-0.144
5	C	-0.174
6	O	-0.292
7	H	0.132
8	H	0.101
9	H	0.116
10	H	0.095
11	H	0.112
12	H	0.226

	x	y	z
x	11.079	0.358	0.055
y	0.358	11.173	0.148
z	0.055	0.148	6.637

<r²>	180.117
(<r²>)^1/2	13.421

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-2-ol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)