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	hartrees
Energy at 0K	-629.446183
Energy at 298.15K	-629.453484
HF Energy	-629.446183
Nuclear repulsion energy	291.416960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3667	45.67
2	A	3186	3075	10.26
3	A	3133	3023	10.98
4	A	3071	2963	37.87
5	A	3050	2944	13.93
6	A	2988	2884	52.99
7	A	1694	1635	139.22
8	A	1496	1444	1.34
9	A	1476	1424	1.52
10	A	1384	1335	15.48
11	A	1332	1285	21.05
12	A	1292	1247	7.18
13	A	1269	1224	20.97
14	A	1186	1144	2.72
15	A	1148	1108	0.70
16	A	1142	1102	185.98
17	A	1038	1002	14.74
18	A	997	962	13.79
19	A	923	891	12.90
20	A	860	830	1.39
21	A	736	710	36.61
22	A	691	667	2.95
23	A	679	655	13.76
24	A	626	604	5.93
25	A	539	521	0.92
26	A	469	453	2.76
27	A	361	349	11.22
28	A	351	339	87.62
29	A	252	243	6.45
30	A	151	146	1.75

Atom	x (Å)	y (Å)	z (Å)
S1	0.059	-1.269	-0.107
C2	-0.857	0.249	0.020
C3	-0.121	1.365	0.023
C4	1.356	1.127	-0.159
C5	1.613	-0.340	0.244
O6	-2.199	0.090	0.074
H7	-0.551	2.360	0.074
H8	1.972	1.794	0.455
H9	1.814	-0.423	1.314
H10	1.656	1.295	-1.205
H11	2.431	-0.803	-0.308
H12	-2.614	0.958	0.013

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7775	2.6439	2.7257	1.8441	2.6411	3.6841	3.6551	2.4119	3.2148	2.4265	3.4814
C2	1.7775		1.3373	2.3882	2.5489	1.3518	2.1335	3.2528	3.0436	2.9853	3.4684	1.8948
C3	2.6439	1.3373		1.5076	2.4417	2.4383	1.0843	2.1795	2.9341	2.1615	3.3656	2.5262
C4	2.7257	2.3882	1.5076		1.5429	3.7105	2.2826	1.0959	2.1871	1.1005	2.2145	3.9779
C5	1.8441	2.5489	2.4417	1.5429		3.8391	3.4636	2.1745	1.0927	2.1848	1.0906	4.4277
O6	2.6411	1.3518	2.4383	3.7105	3.8391		2.8048	4.5212	4.2312	4.2365	4.7309	0.9645
H7	3.6841	2.1335	1.0843	2.2826	3.4636	2.8048		2.6131	3.8566	2.7636	4.3637	2.4951
H8	3.6551	3.2528	2.1795	1.0959	2.1745	4.5212	2.6131		2.3829	1.7616	2.7458	4.6825
H9	2.4119	3.0436	2.9341	2.1871	1.0927	4.2312	3.8566	2.3829		3.0533	1.7771	4.8178
H10	3.2148	2.9853	2.1615	1.1005	2.1848	4.2365	2.7636	1.7616	3.0533		2.4100	4.4535
H11	2.4265	3.4684	3.3656	2.2145	1.0906	4.7309	4.3637	2.7458	1.7771	2.4100		5.3539
H12	3.4814	1.8948	2.5262	3.9779	4.4277	0.9645	2.4951	4.6825	4.8178	4.4535	5.3539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.437	S1	C2	O6	114.440
S1	C5	C4	106.839	S1	C5	H9	107.656
S1	C5	H11	108.822	C2	S1	C5	89.445
C2	C3	C4	114.035	C2	C3	H7	123.198
C2	O6	H12	108.613	C3	C2	O6	130.111
C3	C4	C5	106.337	C3	C4	H8	112.723
C3	C4	H10	110.979	C4	C3	H7	122.598
C4	C5	H9	111.013	C4	C5	H11	113.355
C5	C4	H8	109.824	C5	C4	H10	110.369
H8	C4	H10	106.648	H9	C5	H11	108.965

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

using model chemistry: B3LYP/6-31G(2df,p)

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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