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	hartrees
Energy at 0K	-52.221787
Energy at 298.15K	-52.229069
Nuclear repulsion energy	120.491099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3683	51.84
2	A	3212	3074	8.71
3	A	3174	3038	22.90
4	A	3122	2988	44.42
5	A	3102	2969	20.84
6	A	3049	2919	57.03
7	A	1708	1635	159.42
8	A	1490	1426	0.30
9	A	1466	1403	4.89
10	A	1383	1323	11.57
11	A	1332	1275	12.88
12	A	1294	1239	21.53
13	A	1265	1211	46.39
14	A	1190	1139	20.30
15	A	1147	1098	172.79
16	A	1139	1090	15.86
17	A	1043	998	18.75
18	A	992	949	6.54
19	A	946	905	13.58
20	A	865	828	3.90
21	A	727	695	71.54
22	A	706	675	2.75
23	A	692	662	13.16
24	A	608	582	4.62
25	A	518	496	3.82
26	A	455	435	3.68
27	A	357	341	12.43
28	A	348	333	99.53
29	A	261	250	8.33
30	A	178	170	2.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.065	-1.272	-0.124
C2	-0.859	0.245	0.023
C3	-0.107	1.385	0.032
C4	1.369	1.112	-0.198
C5	1.594	-0.334	0.295
O6	-2.212	0.091	0.084
H7	-0.531	2.390	0.100
H8	2.022	1.804	0.360
H9	1.718	-0.359	1.389
H10	1.626	1.202	-1.270
H11	2.454	-0.828	-0.181
H12	-2.614	0.970	0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7828	2.6679	2.7187	1.8425	2.6623	3.7175	3.6778	2.4197	3.1417	2.4305	3.4964
C2	1.7828		1.3664	2.4017	2.5357	1.3628	2.1716	3.2935	2.9789	2.9600	3.4885	1.8991
C3	2.6679	1.3664		1.5191	2.4330	2.4718	1.0927	2.1943	2.8658	2.1749	3.3912	2.5418
C4	2.7187	2.4017	1.5191		1.5441	3.7349	2.3097	1.1024	2.1910	1.1059	2.2221	3.9914
C5	1.8425	2.5357	2.4330	1.5441		3.8359	3.4607	2.1812	1.1003	2.1933	1.0997	4.4159
O6	2.6623	1.3628	2.4718	3.7349	3.8359		2.8482	4.5758	4.1655	4.2184	4.7629	0.9703
H7	3.7175	2.1716	1.0927	2.3097	3.4607	2.8482		2.6324	3.7784	2.8176	4.3980	2.5232
H8	3.6778	3.2935	2.1943	1.1024	2.1812	4.5758	2.6324		2.4142	1.7816	2.7207	4.7245
H9	2.4197	2.9789	2.8658	2.1910	1.1003	4.1655	3.7784	2.4142		3.0841	1.7953	4.7393
H10	3.1417	2.9600	2.1749	1.1059	2.1933	4.2184	2.8176	1.7816	3.0841		2.4478	4.4325
H11	2.4305	3.4885	3.3912	2.2221	1.0997	4.7629	4.3980	2.7207	1.7953	2.4478		5.3808
H12	3.4964	1.8991	2.5418	3.9914	4.4159	0.9703	2.5232	4.7245	4.7393	4.4325	5.3808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.172	S1	C2	O6	114.986
S1	C5	C4	106.459	S1	C5	H9	107.948
S1	C5	H11	108.760	C2	S1	C5	88.752
C2	C3	C4	112.574	C2	C3	H7	123.656
C2	O6	H12	107.786	C3	C2	O6	129.829
C3	C4	C5	105.173	C3	C4	H8	112.694
C3	C4	H10	110.920	C4	C3	H7	123.519
C4	C5	H9	110.784	C4	C5	H11	113.316
C5	C4	H8	109.887	C5	C4	H10	110.630
H8	C4	H10	107.563	H9	C5	H11	109.384

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

using model chemistry: B1B95/CEP-31G*

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	-0.062
2	C	-0.116
3	C	-0.297
4	C	-0.189
5	C	-0.407
6	O	-0.302
7	H	0.300
8	H	0.145
9	H	0.181
10	H	0.149
11	H	0.192
12	H	0.406

	x	y	z	Total
	0.818	2.490	0.042	2.621
CHELPG
AIM
ESP

	x	y	z
x	10.253	0.427	0.144
y	0.427	10.572	0.226
z	0.144	0.226	5.479

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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