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	hartrees
Energy at 0K	-624.032148
Energy at 298.15K	-624.039450
Nuclear repulsion energy	291.988079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3358	17.01
2	A	3156	3099	4.77
3	A	3087	3031	3.54
4	A	3035	2980	15.12
5	A	3008	2953	9.10
6	A	2940	2887	33.04
7	A	1668	1638	111.86
8	A	1470	1444	1.09
9	A	1454	1428	12.46
10	A	1378	1353	19.29
11	A	1309	1286	15.54
12	A	1282	1259	12.72
13	A	1261	1238	4.51
14	A	1178	1156	3.47
15	A	1150	1130	0.22
16	A	1091	1071	171.45
17	A	1034	1015	60.50
18	A	980	963	16.62
19	A	928	911	18.92
20	A	864	848	5.47
21	A	726	713	66.03
22	A	690	678	6.95
23	A	672	660	14.82
24	A	624	613	8.14
25	A	534	524	3.62
26	A	470	462	3.05
27	A	380	373	129.81
28	A	342	336	10.28
29	A	257	253	6.14
30	A	168	165	2.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.050	-1.257	-0.125
C2	-0.846	0.259	0.022
C3	-0.090	1.369	0.022
C4	1.370	1.094	-0.188
C5	1.582	-0.350	0.292
O6	-2.195	0.095	0.087
H7	-0.494	2.382	0.086
H8	2.023	1.779	0.383
H9	1.702	-0.369	1.389
H10	1.636	1.182	-1.264
H11	2.442	-0.842	-0.189
H12	-2.649	0.987	0.013

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7678	2.6345	2.6977	1.8286	2.6302	3.6860	3.6565	2.4108	3.1242	2.4283	3.5130
C2	1.7678		1.3425	2.3776	2.5173	1.3612	2.1527	3.2665	2.9590	2.9434	3.4735	1.9443
C3	2.6345	1.3425		1.5013	2.4132	2.4614	1.0920	2.1830	2.8468	2.1607	3.3683	2.5868
C4	2.6977	2.3776	1.5013		1.5361	3.7135	2.2821	1.1047	2.1769	1.1116	2.2128	4.0258
C5	1.8286	2.5173	2.4132	1.5361		3.8090	3.4369	2.1757	1.1045	2.1834	1.1014	4.4455
O6	2.6302	1.3612	2.4614	3.7135	3.8090		2.8507	4.5519	4.1355	4.2055	4.7391	1.0030
H7	3.6860	2.1527	1.0920	2.2821	3.4369	2.8507		2.6050	3.7535	2.7924	4.3687	2.5685
H8	3.6565	3.2665	2.1830	1.1047	2.1757	4.5519	2.6050		2.3937	1.7937	2.7149	4.7531
H9	2.4108	2.9590	2.8468	2.1769	1.1045	4.1355	3.7535	2.3937		3.0738	1.8064	4.7606
H10	3.1242	2.9434	2.1607	1.1116	2.1834	4.2055	2.7924	1.7937	3.0738		2.4287	4.4753
H11	2.4283	3.4735	3.3683	2.2128	1.1014	4.7391	4.3687	2.7149	1.8064	2.4287		5.4129
H12	3.5130	1.9443	2.5868	4.0258	4.4455	1.0030	2.5685	4.7531	4.7606	4.4753	5.4129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.096	S1	C2	O6	113.772
S1	C5	C4	106.274	S1	C5	H9	108.003
S1	C5	H11	109.429	C2	S1	C5	88.830
C2	C3	C4	113.339	C2	C3	H7	123.991
C2	O6	H12	109.723	C3	C2	O6	131.114
C3	C4	C5	105.211	C3	C4	H8	112.911
C3	C4	H10	110.693	C4	C3	H7	122.497
C4	C5	H9	109.980	C4	C5	H11	113.030
C5	C4	H8	109.874	C5	C4	H10	110.071
H8	C4	H10	108.064	H9	C5	H11	109.946

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

using model chemistry: LSDA/3-21G*

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	0.265
2	C	0.045
3	C	-0.224
4	C	-0.481
5	C	-0.604
6	O	-0.532
7	H	0.193
8	H	0.229
9	H	0.256
10	H	0.233
11	H	0.246
12	H	0.374

	x	y	z	Total
	0.411	2.572	0.116	2.607
CHELPG
AIM
ESP

	x	y	z
x	9.860	0.247	-0.012
y	0.247	9.598	0.176
z	-0.012	0.176	4.967

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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