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	hartrees
Energy at 0K	-629.431530
Energy at 298.15K	-629.438792
HF Energy	-629.431530
Nuclear repulsion energy	291.001905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3551	31.68
2	A	3202	3072	14.25
3	A	3152	3024	15.36
4	A	3088	2963	48.67
5	A	3070	2945	14.25
6	A	3003	2881	61.36
7	A	1693	1625	142.48
8	A	1532	1470	2.24
9	A	1512	1450	1.86
10	A	1396	1340	14.93
11	A	1350	1295	24.67
12	A	1311	1257	6.33
13	A	1278	1226	20.80
14	A	1199	1151	2.81
15	A	1164	1117	1.00
16	A	1146	1100	199.16
17	A	1047	1005	15.40
18	A	1008	967	16.39
19	A	932	894	12.51
20	A	871	836	1.97
21	A	710	681	47.50
22	A	690	662	4.38
23	A	681	653	13.81
24	A	619	594	6.51
25	A	532	511	0.75
26	A	464	445	3.01
27	A	356	342	18.89
28	A	350	336	92.94
29	A	252	242	7.20
30	A	158	152	2.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.050	-1.272	-0.109
C2	-0.856	0.255	0.019
C3	-0.108	1.373	0.020
C4	1.369	1.121	-0.161
C5	1.604	-0.351	0.249
O6	-2.200	0.099	0.075
H7	-0.526	2.376	0.071
H8	1.987	1.781	0.460
H9	1.807	-0.429	1.322
H10	1.672	1.285	-1.207
H11	2.424	-0.818	-0.301
H12	-2.616	0.975	0.027

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7797	2.6531	2.7335	1.8415	2.6414	3.6971	3.6601	2.4171	3.2211	2.4246	3.4895
C2	1.7797		1.3452	2.3944	2.5437	1.3548	2.1468	3.2564	3.0416	2.9923	3.4653	1.9025
C3	2.6531	1.3452		1.5097	2.4410	2.4501	1.0870	2.1794	2.9339	2.1643	3.3641	2.5396
C4	2.7335	2.3944	1.5097		1.5467	3.7204	2.2844	1.0967	2.1892	1.1009	2.2122	3.9927
C5	1.8415	2.5437	2.4410	1.5467		3.8348	3.4648	2.1765	1.0943	2.1910	1.0921	4.4296
O6	2.6414	1.3548	2.4501	3.7204	3.8348		2.8257	4.5287	4.2292	4.2481	4.7292	0.9710
H7	3.6971	2.1468	1.0870	2.2844	3.4648	2.8257		2.6117	3.8561	2.7670	4.3635	2.5165
H8	3.6601	3.2564	2.1794	1.0967	2.1765	4.5287	2.6117		2.3783	1.7675	2.7432	4.6935
H9	2.4171	3.0416	2.9339	2.1892	1.0943	4.2292	3.8561	2.3783		3.0571	1.7793	4.8178
H10	3.2211	2.9923	2.1643	1.1009	2.1910	4.2481	2.7670	1.7675	3.0571		2.4097	4.4735
H11	2.4246	3.4653	3.3641	2.2122	1.0921	4.7292	4.3635	2.7432	1.7793	2.4097		5.3598
H12	3.4895	1.9025	2.5396	3.9927	4.4296	0.9710	2.5165	4.6935	4.8178	4.4735	5.3598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.515	S1	C2	O6	114.168
S1	C5	C4	107.241	S1	C5	H9	108.129
S1	C5	H11	108.784	C2	S1	C5	89.231
C2	C3	C4	113.882	C2	C3	H7	123.580
C2	O6	H12	108.648	C3	C2	O6	130.305
C3	C4	C5	106.002	C3	C4	H8	112.519
C3	C4	H10	111.033	C4	C3	H7	122.386
C4	C5	H9	110.816	C4	C5	H11	112.797
C5	C4	H8	109.678	C5	C4	H10	110.560
H8	C4	H10	107.087	H9	C5	H11	108.942

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

using model chemistry: TPSSh/6-31G*

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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Number	Element	Mulliken
1	S	0.151
2	C	0.141
3	C	-0.196
4	C	-0.326
5	C	-0.468
6	O	-0.604
7	H	0.148
8	H	0.167
9	H	0.203
10	H	0.171
11	H	0.193
12	H	0.419

	x	y	z	Total
	0.671	2.506	0.136	2.598
CHELPG
AIM
ESP

	x	y	z
x	10.187	0.386	-0.000
y	0.386	10.187	0.150
z	-0.000	0.150	5.626

<r²>	180.779
(<r²>)^1/2	13.445

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

using model chemistry: TPSSh/6-31G*

States and conformations

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