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	hartrees
Energy at 0K	-629.115525
Energy at 298.15K	-629.108511
HF Energy	-629.416921
Nuclear repulsion energy	290.625558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3582	34.97
2	A	3197	3070	12.13
3	A	3148	3023	13.46
4	A	3087	2965	41.62
5	A	3066	2944	16.20
6	A	3003	2883	56.34
7	A	1705	1637	144.99
8	A	1527	1466	1.48
9	A	1507	1447	1.89
10	A	1397	1342	15.32
11	A	1350	1297	25.28
12	A	1312	1259	6.54
13	A	1279	1228	22.23
14	A	1201	1154	2.84
15	A	1165	1119	0.58
16	A	1153	1107	201.60
17	A	1047	1006	12.54
18	A	1009	969	15.65
19	A	928	891	11.87
20	A	873	838	1.74
21	A	724	696	43.93
22	A	691	664	4.07
23	A	679	652	14.19
24	A	625	600	7.06
25	A	533	512	0.58
26	A	471	452	2.92
27	A	360	346	9.57
28	A	346	333	103.69
29	A	253	243	7.77
30	A	155	149	2.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.060	-1.275	-0.110
C2	-0.858	0.250	0.019
C3	-0.120	1.370	0.022
C4	1.358	1.128	-0.165
C5	1.614	-0.336	0.253
O6	-2.204	0.091	0.079
H7	-0.549	2.367	0.078
H8	1.978	1.801	0.440
H9	1.806	-0.408	1.328
H10	1.652	1.283	-1.215
H11	2.443	-0.799	-0.287
H12	-2.619	0.966	0.008

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7848	2.6545	2.7318	1.8519	2.6508	3.6973	3.6667	2.4223	3.2098	2.4366	3.4948
C2	1.7848		1.3409	2.3903	2.5514	1.3569	2.1399	3.2593	3.0399	2.9817	3.4770	1.9010
C3	2.6545	1.3409		1.5093	2.4435	2.4458	1.0866	2.1819	2.9277	2.1634	3.3717	2.5311
C4	2.7318	2.3903	1.5093		1.5438	3.7178	2.2866	1.0971	2.1875	1.1017	2.2147	3.9836
C5	1.8519	2.5514	2.4435	1.5438		3.8460	3.4661	2.1760	1.0941	2.1858	1.0920	4.4356
O6	2.6508	1.3569	2.4458	3.7178	3.8460		2.8143	4.5323	4.2293	4.2387	4.7455	0.9714
H7	3.6973	2.1399	1.0866	2.2866	3.4661	2.8143		2.6139	3.8471	2.7733	4.3709	2.5003
H8	3.6667	3.2593	2.1819	1.0971	2.1760	4.5323	2.6139		2.3864	1.7649	2.7398	4.6914
H9	2.4223	3.0399	2.9277	2.1875	1.0941	4.2293	3.8471	2.3864		3.0573	1.7795	4.8172
H10	3.2098	2.9817	2.1634	1.1017	2.1858	4.2387	2.7733	1.7649	3.0573		2.4127	4.4541
H11	2.4366	3.4770	3.3717	2.2147	1.0920	4.7455	4.3709	2.7398	1.7795	2.4127		5.3688
H12	3.4948	1.9010	2.5311	3.9836	4.4356	0.9714	2.5003	4.6914	4.8172	4.4541	5.3688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.471	S1	C2	O6	114.382
S1	C5	C4	107.152	S1	C5	H9	108.202
S1	C5	H11	109.059	C2	S1	C5	89.354
C2	C3	C4	114.066	C2	C3	H7	123.452
C2	O6	H12	108.971	C3	C2	O6	130.137
C3	C4	C5	106.224	C3	C4	H8	112.578
C3	C4	H10	110.906	C4	C3	H7	122.335
C4	C5	H9	110.745	C4	C5	H11	112.860
C5	C4	H8	109.838	C5	C4	H10	110.480
H8	C4	H10	106.856	H9	C5	H11	108.705

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

using model chemistry: G3B3

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	0.132
2	C	0.160
3	C	-0.170
4	C	-0.290
5	C	-0.426
6	O	-0.601
7	H	0.122
8	H	0.148
9	H	0.184
10	H	0.153
11	H	0.175
12	H	0.413

	x	y	z	Total
	0.651	2.483	0.123	2.570
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: G3B3

States and conformations

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