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	hartrees
Energy at 0K	-627.263976
Energy at 298.15K	-627.271115
Nuclear repulsion energy	291.483171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3692	75.47
2	A	3166	3131	6.27
3	A	3065	3032	3.63
4	A	2984	2951	27.16
5	A	2968	2936	6.36
6	A	2907	2876	39.87
7	A	1693	1675	48.19
8	A	1399	1384	18.64
9	A	1382	1367	8.11
10	A	1356	1341	146.42
11	A	1263	1249	24.80
12	A	1228	1215	25.15
13	A	1212	1198	2.78
14	A	1146	1134	9.11
15	A	1110	1097	72.28
16	A	1096	1085	22.11
17	A	999	988	0.44
18	A	962	952	2.42
19	A	906	897	21.49
20	A	821	812	23.32
21	A	800	791	6.62
22	A	759	750	30.79
23	A	682	674	1.52
24	A	543	537	2.40
25	A	494	489	3.42
26	A	439	434	12.35
27	A	371	367	6.07
28	A	281	278	75.16
29	A	229	226	19.03
30	A	175	173	2.36

Atom	x (Å)	y (Å)	z (Å)
S1	-1.544	-0.523	-0.090
C2	0.093	-1.117	0.083
C3	1.020	-0.158	0.021
C4	0.479	1.209	-0.219
C5	-0.954	1.163	0.250
O6	2.349	-0.389	0.029
H7	0.287	-2.184	0.165
H8	1.050	1.988	0.316
H9	-1.610	1.885	-0.251
H10	0.544	1.437	-1.302
H11	-1.006	1.320	1.339
H12	2.815	0.456	0.140

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7496	2.5918	2.6662	1.8188	3.8968	2.4846	3.6325	2.4144	3.1096	2.3934	4.4733
C2	1.7496		1.3347	2.3766	2.5144	2.3710	1.0878	3.2567	3.4670	2.9401	2.9530	3.1440
C3	2.5918	1.3347		1.4895	2.3864	1.3491	2.1591	2.1663	3.3411	2.1267	2.8326	1.9011
C4	2.6662	2.3766	1.4895		1.5088	2.4721	3.4198	1.1038	2.1959	1.1085	2.1550	2.4804
C5	1.8188	2.5144	2.3864	1.5088		3.6563	3.5707	2.1676	1.0964	2.1743	1.1009	3.8364
O6	3.8968	2.3710	1.3491	2.4721	3.6563		2.7373	2.7240	4.5740	2.8925	3.9862	0.9714
H7	2.4846	1.0878	2.1591	3.4198	3.5707	2.7373		4.2435	4.5083	3.9157	3.9145	3.6552
H8	3.6325	3.2567	2.1663	1.1038	2.1676	2.7240	4.2435		2.7211	1.7821	2.3910	2.3440
H9	2.4144	3.4670	3.3411	2.1959	1.0964	4.5740	4.5083	2.7211		2.4376	1.7921	4.6663
H10	3.1096	2.9401	2.1267	1.1085	2.1743	2.8925	3.9157	1.7821	2.4376		3.0639	2.8640
H11	2.3934	2.9530	2.8326	2.1550	1.1009	3.9862	3.9145	2.3910	1.7921	3.0639		4.0964
H12	4.4733	3.1440	1.9011	2.4804	3.8364	0.9714	3.6552	2.3440	4.6663	2.8640	4.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.670	S1	C2	H7	120.450
S1	C5	C4	106.126	S1	C5	H9	109.317
S1	C5	H11	107.565	C2	S1	C5	89.577
C2	C3	C4	114.488	C2	C3	O6	124.119
C3	C2	H7	125.762	C3	C4	C5	105.480
C3	C4	H8	112.453	C3	C4	H10	109.003
C3	O6	H12	108.931	C4	C3	C5	37.540
C4	C5	H9	113.954	C4	C5	H11	110.359
C5	C4	H8	111.188	C5	C4	H10	111.435
H8	C4	H10	107.323	H9	C5	H11	109.291

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	S	-0.007
2	C	-0.234
3	C	0.112
4	C	-0.243
5	C	-0.256
6	O	-0.216
7	H	0.132
8	H	0.110
9	H	0.130
10	H	0.125
11	H	0.137
12	H	0.211

	x	y	z	Total
	1.490	2.652	0.318	3.058
CHELPG
AIM
ESP

	x	y	z
x	12.223	0.914	0.068
y	0.914	10.735	-0.073
z	0.068	-0.073	6.945

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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