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	hartrees
Energy at 0K	-627.434881
Energy at 298.15K	-627.442579
HF Energy	-627.434881
Nuclear repulsion energy	294.149881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	3764	94.60
2	A	3322	3011	12.42
3	A	3266	2960	18.45
4	A	3214	2913	56.30
5	A	3191	2893	16.32
6	A	3145	2851	59.46
7	A	1829	1658	194.74
8	A	1628	1475	0.48
9	A	1604	1454	2.26
10	A	1499	1359	9.82
11	A	1457	1321	21.25
12	A	1414	1282	9.83
13	A	1370	1242	39.29
14	A	1295	1174	8.04
15	A	1255	1138	205.21
16	A	1252	1135	17.14
17	A	1117	1012	8.68
18	A	1081	980	17.64
19	A	979	887	13.00
20	A	931	844	0.56
21	A	856	776	52.11
22	A	758	687	3.14
23	A	741	671	9.90
24	A	680	616	6.58
25	A	594	539	3.19
26	A	513	465	3.85
27	A	392	355	9.83
28	A	357	323	100.97
29	A	275	250	11.11
30	A	160	145	1.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.091	-1.250	-0.110
C2	-0.856	0.230	0.019
C3	-0.158	1.343	0.025
C4	1.322	1.132	-0.167
C5	1.609	-0.311	0.254
O6	-2.184	0.058	0.076
H7	-0.608	2.314	0.082
H8	1.924	1.816	0.419
H9	1.779	-0.367	1.319
H10	1.596	1.279	-1.208
H11	2.447	-0.754	-0.262
H12	-2.620	0.889	0.017

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7611	2.6078	2.6818	1.8221	2.6305	3.6370	3.6111	2.3817	3.1408	2.4129	3.4553
C2	1.7611		1.3140	2.3653	2.5351	1.3405	2.1003	3.2258	2.9984	2.9359	3.4583	1.8832
C3	2.6078	1.3140		1.5074	2.4312	2.4002	1.0725	2.1710	2.8895	2.1449	3.3565	2.5037
C4	2.6818	2.3653	1.5074		1.5305	3.6756	2.2777	1.0833	2.1595	1.0867	2.1982	3.9542
C5	1.8221	2.5351	2.4312	1.5305		3.8158	3.4412	2.1568	1.0796	2.1606	1.0790	4.4030
O6	2.6305	1.3405	2.4002	3.6756	3.8158		2.7525	4.4820	4.1754	4.1749	4.7144	0.9408
H7	3.6370	2.1003	1.0725	2.2777	3.4412	2.7525		2.6029	3.7974	2.7559	4.3442	2.4662
H8	3.6111	3.2258	2.1710	1.0833	2.1568	4.4820	2.6029		2.3658	1.7450	2.7100	4.6551
H9	2.3817	2.9984	2.8895	2.1595	1.0796	4.1754	3.7974	2.3658		3.0217	1.7589	4.7569
H10	3.1408	2.9359	2.1449	1.0867	2.1606	4.1749	2.7559	1.7450	3.0217		2.3992	4.4074
H11	2.4129	3.4583	3.3565	2.1982	1.0790	4.7144	4.3442	2.7100	1.7589	2.3992		5.3345
H12	3.4553	1.8832	2.5037	3.9542	4.4030	0.9408	2.4662	4.6551	4.7569	4.4074	5.3345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.222	S1	C2	O6	115.342
S1	C5	C4	105.920	S1	C5	H9	107.562
S1	C5	H11	109.892	C2	S1	C5	90.046
C2	C3	C4	113.755	C2	C3	H7	122.979
C2	O6	H12	110.048	C3	C2	O6	129.427
C3	C4	C5	106.314	C3	C4	H8	112.836
C3	C4	H10	110.497	C4	C3	H7	123.091
C4	C5	H9	110.463	C4	C5	H11	113.659
C5	C4	H8	110.034	C5	C4	H10	110.128
H8	C4	H10	107.057	H9	C5	H11	109.140

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

using model chemistry: HF/Def2TZVPP

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	-0.010
2	C	0.235
3	C	-0.246
4	C	-0.001
5	C	-0.110
6	O	-0.383
7	H	0.051
8	H	0.049
9	H	0.069
10	H	0.042
11	H	0.078
12	H	0.225

	x	y	z	Total
	0.817	2.473	0.126	2.608
CHELPG
AIM
ESP

	x	y	z
x	10.411	0.508	0.083
y	0.508	10.778	0.113
z	0.083	0.113	6.799

<r²>	178.591
(<r²>)^1/2	13.364

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

using model chemistry: HF/Def2TZVPP

States and conformations

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