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	hartrees
Energy at 0K	-629.432286
Energy at 298.15K	-629.439530
HF Energy	-629.432286
Nuclear repulsion energy	289.185945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3732	69.84
2	A	3270	3123	5.97
3	A	3173	3030	9.30
4	A	3101	2962	34.75
5	A	3081	2942	8.87
6	A	3037	2900	41.59
7	A	1755	1676	51.84
8	A	1502	1434	4.91
9	A	1482	1415	3.98
10	A	1392	1329	127.21
11	A	1332	1272	21.57
12	A	1308	1249	43.11
13	A	1255	1199	2.07
14	A	1205	1151	9.57
15	A	1181	1128	96.73
16	A	1162	1110	15.26
17	A	1025	979	2.60
18	A	1008	963	1.77
19	A	927	885	21.36
20	A	840	803	37.07
21	A	826	789	0.68
22	A	811	774	33.71
23	A	702	670	2.61
24	A	555	530	3.09
25	A	513	489	2.71
26	A	460	439	11.38
27	A	390	372	5.78
28	A	259	247	42.46
29	A	222	212	74.02
30	A	167	160	6.36

Atom	x (Å)	y (Å)	z (Å)
S1	-1.552	-0.547	-0.079
C2	0.120	-1.119	0.071
C3	1.026	-0.151	0.016
C4	0.477	1.233	-0.207
C5	-0.986	1.176	0.228
O6	2.370	-0.383	0.014
H7	0.331	-2.173	0.163
H8	1.020	1.995	0.361
H9	-1.623	1.870	-0.316
H10	0.569	1.487	-1.270
H11	-1.072	1.370	1.297
H12	2.825	0.424	0.264

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7740	2.6104	2.7021	1.8389	3.9264	2.5001	3.6424	2.4294	3.1704	2.4078	4.4959
C2	1.7740		1.3269	2.3954	2.5528	2.3677	1.0790	3.2540	3.4821	2.9648	3.0201	3.1192
C3	2.6104	1.3269		1.5062	2.4204	1.3633	2.1433	2.1734	3.3492	2.1321	2.8914	1.9040
C4	2.7021	2.3954	1.5062		1.5277	2.4988	3.4296	1.0946	2.1974	1.0963	2.1635	2.5277
C5	1.8389	2.5528	2.4204	1.5277		3.7069	3.5998	2.1712	1.0877	2.1811	1.0902	3.8848
O6	3.9264	2.3677	1.3633	2.4988	3.7069		2.7174	2.7559	4.5968	2.8961	4.0704	0.9589
H7	2.5001	1.0790	2.1433	3.4296	3.5998	2.7174		4.2291	4.5164	3.9375	3.9766	3.6015
H8	3.6424	3.2540	2.1734	1.0946	2.1712	2.7559	4.2291		2.7318	1.7671	2.3753	2.3946
H9	2.4294	3.4821	3.3492	2.1974	1.0877	4.5968	4.5164	2.7318		2.4210	1.7765	4.7131
H10	3.1704	2.9648	2.1321	1.0963	2.1811	2.8961	3.9375	1.7671	2.4210		3.0486	2.9278
H11	2.4078	3.0201	2.8914	2.1635	1.0902	4.0704	3.9766	2.3753	1.7765	3.0486		4.1410
H12	4.4959	3.1192	1.9040	2.5277	3.8848	0.9589	3.6015	2.3946	4.7131	2.9278	4.1410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.886	S1	C2	H7	120.436
S1	C5	C4	106.395	S1	C5	H9	109.527
S1	C5	H11	107.827	C2	S1	C5	89.898
C2	C3	C4	115.307	C2	C3	O6	123.303
C3	C2	H7	125.645	C3	C4	C5	105.838
C3	C4	H8	112.415	C3	C4	H10	109.006
C3	O6	H12	108.904	C4	C3	C5	37.388
C4	C5	H9	113.248	C4	C5	H11	110.355
C5	C4	H8	110.699	C5	C4	H10	111.393
H8	C4	H10	107.531	H9	C5	H11	109.316

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

using model chemistry: wB97X-D/TZVP

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	0.007
2	C	-0.212
3	C	0.011
4	C	-0.252
5	C	-0.336
6	O	-0.289
7	H	0.185
8	H	0.130
9	H	0.160
10	H	0.152
11	H	0.162
12	H	0.283

	x	y	z	Total
	1.341	2.888	0.461	3.218
CHELPG
AIM
ESP

	x	y	z
x	11.373	1.014	0.093
y	1.014	10.266	0.031
z	0.093	0.031	6.744

<r²>	188.797
(<r²>)^1/2	13.740

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

using model chemistry: wB97X-D/TZVP

States and conformations

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