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	hartrees
Energy at 0K	-629.299788
Energy at 298.15K	-629.306698
HF Energy	-629.299788
Nuclear repulsion energy	284.699813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3557	20.94
2	A	3175	3149	6.46
3	A	3069	3044	13.67
4	A	3003	2979	34.86
5	A	2954	2930	24.54
6	A	2921	2898	52.78
7	A	1661	1647	21.91
8	A	1479	1467	1.73
9	A	1464	1452	1.00
10	A	1329	1318	84.38
11	A	1289	1279	35.15
12	A	1263	1253	45.84
13	A	1206	1196	2.75
14	A	1170	1161	12.92
15	A	1135	1126	80.43
16	A	1122	1112	22.49
17	A	993	985	1.98
18	A	959	951	0.73
19	A	886	879	16.11
20	A	794	788	16.10
21	A	781	775	20.88
22	A	749	743	29.22
23	A	636	631	2.99
24	A	519	515	1.73
25	A	483	480	1.06
26	A	429	426	9.31
27	A	363	360	4.44
28	A	261	259	69.33
29	A	217	215	37.49
30	A	146	145	2.80

Atom	x (Å)	y (Å)	z (Å)
S1	-1.577	-0.553	-0.079
C2	0.112	-1.134	0.081
C3	1.044	-0.158	0.017
C4	0.497	1.252	-0.195
C5	-0.999	1.197	0.216
O6	2.401	-0.396	0.001
H7	0.312	-2.201	0.169
H8	1.040	2.006	0.404
H9	-1.628	1.891	-0.358
H10	0.614	1.539	-1.258
H11	-1.111	1.425	1.288
H12	2.874	0.405	0.294

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7931	2.6527	2.7514	1.8661	3.9817	2.5195	3.6921	2.4595	3.2508	2.4490	4.5682
C2	1.7931		1.3516	2.4325	2.5854	2.4065	1.0895	3.2907	3.5166	3.0319	3.0827	3.1696
C3	2.6527	1.3516		1.5272	2.4594	1.3772	2.1760	2.1984	3.3879	2.1664	2.9608	1.9343
C4	2.7514	2.4325	1.5272		1.5518	2.5256	3.4772	1.1061	2.2246	1.1080	2.1939	2.5704
C5	1.8661	2.5854	2.4594	1.5518		3.7601	3.6425	2.2017	1.0986	2.2117	1.1016	3.9534
O6	3.9817	2.4065	1.3772	2.5256	3.7601		2.7661	2.7898	4.6461	2.9196	4.1599	0.9756
H7	2.5195	1.0895	2.1760	3.4772	3.6425	2.7661		4.2765	4.5589	4.0152	4.0533	3.6571
H8	3.6921	3.2907	2.1984	1.1061	2.2017	2.7898	4.2765		2.7774	1.7789	2.3971	2.4366
H9	2.4595	3.5166	3.3879	2.2246	1.0986	4.6461	4.5589	2.7774		2.4412	1.7869	4.7852
H10	3.2508	3.0319	2.1664	1.1080	2.2117	2.9196	4.0152	1.7789	2.4412		3.0777	2.9673
H11	2.4490	3.0827	2.9608	2.1939	1.1016	4.1599	4.0533	2.3971	1.7869	3.0777		4.2316
H12	4.5682	3.1696	1.9343	2.5704	3.9534	0.9756	3.6571	2.4366	4.7852	2.9673	4.2316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.299	S1	C2	H7	119.873
S1	C5	C4	106.861	S1	C5	H9	109.370
S1	C5	H11	108.459	C2	S1	C5	89.888
C2	C3	C4	115.201	C2	C3	O6	123.742
C3	C2	H7	125.761	C3	C4	C5	106.022
C3	C4	H8	112.217	C3	C4	H10	109.567
C3	O6	H12	109.409	C4	C3	C5	37.334
C4	C5	H9	113.031	C4	C5	H11	110.401
C5	C4	H8	110.748	C5	C4	H10	111.424
H8	C4	H10	106.927	H9	C5	H11	108.616

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

using model chemistry: BLYP/6-31G*

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	0.103
2	C	-0.318
3	C	0.350
4	C	-0.305
5	C	-0.384
6	O	-0.581
7	H	0.143
8	H	0.125
9	H	0.160
10	H	0.151
11	H	0.168
12	H	0.386

	x	y	z	Total
	1.426	2.718	0.552	3.119
CHELPG
AIM
ESP

	x	y	z
x	11.241	1.012	0.160
y	1.012	9.706	-0.012
z	0.160	-0.012	5.678

<r²>	193.768
(<r²>)^1/2	13.920

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

using model chemistry: BLYP/6-31G*

States and conformations

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