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	hartrees
Energy at 0K	-629.419470
Energy at 298.15K	-629.426780
HF Energy	-629.419470
Nuclear repulsion energy	288.530825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3908	3738	52.96
2	A	3195	3056	14.32
3	A	3124	2988	8.05
4	A	3109	2974	13.71
5	A	3077	2943	31.42
6	A	3068	2935	45.44
7	A	1773	1696	116.28
8	A	1510	1444	1.71
9	A	1488	1423	7.12
10	A	1443	1381	5.18
11	A	1305	1249	29.26
12	A	1294	1238	53.49
13	A	1242	1188	7.56
14	A	1188	1136	180.09
15	A	1163	1113	0.10
16	A	1145	1095	7.99
17	A	1034	989	13.83
18	A	979	937	0.49
19	A	911	871	1.88
20	A	902	863	0.04
21	A	793	759	11.92
22	A	790	755	56.87
23	A	737	705	1.79
24	A	619	592	0.59
25	A	490	468	0.07
26	A	487	466	0.41
27	A	406	389	108.26
28	A	391	374	12.42
29	A	237	227	5.54
30	A	69	66	4.01

Atom	x (Å)	y (Å)	z (Å)
S1	1.549	-0.512	0.000
C2	-0.152	-1.176	0.000
C3	-1.051	0.020	-0.000
C4	-0.486	1.223	-0.000
C5	1.011	1.248	0.000
O6	-2.372	-0.285	-0.000
H7	-0.330	-1.789	-0.887
H8	-1.050	2.149	-0.000
H9	1.415	1.745	0.886
H10	-0.330	-1.788	0.887
H11	1.415	1.745	-0.885
H12	-2.877	0.530	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8263	2.6540	2.6744	1.8410	3.9277	2.4388	3.7204	2.4286	2.4388	2.4285	4.5475
C2	1.8263		1.4967	2.4224	2.6891	2.3920	1.0921	3.4445	3.4313	1.0921	3.4315	3.2155
C3	2.6540	1.4967		1.3287	2.3996	1.3560	2.1393	2.1284	3.1367	2.1393	3.1368	1.8962
C4	2.6744	2.4224	1.3287		1.4968	2.4150	3.1430	1.0846	2.1610	3.1429	2.1611	2.4896
C5	1.8410	2.6891	2.3996	1.4968		3.7141	3.4361	2.2496	1.0930	3.4358	1.0930	3.9537
O6	3.9277	2.3920	1.3560	2.4150	3.7141		2.6857	2.7696	4.3871	2.6858	4.3872	0.9595
H7	2.4388	1.0921	2.1393	3.1430	3.4361	2.6857		4.0996	4.3212	1.7738	3.9411	3.5564
H8	3.7204	3.4445	2.1284	1.0846	2.2496	2.7696	4.0996		2.6509	4.0994	2.6509	2.4403
H9	2.4286	3.4313	3.1367	2.1610	1.0930	4.3871	4.3212	2.6509		3.9406	1.7714	4.5479
H10	2.4388	1.0921	2.1393	3.1429	3.4358	2.6858	1.7738	4.0994	3.9406		4.3211	3.5567
H11	2.4285	3.4315	3.1368	2.1611	1.0930	4.3872	3.9411	2.6509	1.7714	4.3211		4.5477
H12	4.5475	3.2155	1.8962	2.4896	3.9537	0.9595	3.5564	2.4403	4.5479	3.5567	4.5477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.581	S1	C2	H7	110.845
S1	C2	H10	110.846	S1	C5	C4	106.036
S1	C5	H9	109.057	S1	C5	H11	109.053
C2	S1	C5	94.319	C2	C3	C4	117.930
C2	C3	O6	113.877	C3	C2	H7	110.483
C3	C2	H10	110.481	C3	C4	C5	116.133
C3	C4	H8	123.448	C3	O6	H12	108.747
C4	C3	O6	128.193	C4	C5	H9	112.174
C4	C5	H11	112.176	C5	C4	H8	120.419
H7	C2	H10	108.600	H9	C5	H11	108.261

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)

using model chemistry: wB97X-D/6-311G**

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	-0.340
3	C	0.131
4	C	-0.201
5	C	-0.348
6	O	-0.353
7	H	0.174
8	H	0.114
9	H	0.164
10	H	0.174
11	H	0.164
12	H	0.260

	x	y	z	Total
	-1.954	1.842	-0.001	2.685
CHELPG
AIM
ESP

	x	y	z
x	10.320	0.547	0.001
y	0.547	10.501	-0.000
z	0.001	-0.000	5.627

<r²>	189.734
(<r²>)^1/2	13.774

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)