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	hartrees
Energy at 0K	-629.080717
Energy at 298.15K	-629.087888
HF Energy	-629.080717
Nuclear repulsion energy	291.381011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3648	43.36
2	A	3119	3081	9.06
3	A	3058	3021	10.33
4	A	2997	2960	40.79
5	A	2982	2946	9.01
6	A	2910	2875	56.90
7	A	1623	1604	142.93
8	A	1439	1421	0.22
9	A	1420	1403	4.45
10	A	1340	1324	11.89
11	A	1285	1269	16.15
12	A	1245	1230	7.62
13	A	1225	1210	20.51
14	A	1145	1131	5.37
15	A	1112	1099	0.51
16	A	1097	1084	183.62
17	A	1011	999	23.10
18	A	965	953	12.53
19	A	909	898	14.73
20	A	839	829	1.80
21	A	686	678	34.37
22	A	674	666	8.34
23	A	667	659	12.30
24	A	609	602	5.97
25	A	514	508	7.78
26	A	457	451	2.79
27	A	352	348	10.49
28	A	340	336	76.86
29	A	247	244	7.82
30	A	162	160	1.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.064	-1.265	-0.109
C2	-0.856	0.245	0.026
C3	-0.115	1.369	0.038
C4	1.356	1.119	-0.175
C5	1.607	-0.336	0.255
O6	-2.207	0.085	0.070
H7	-0.547	2.369	0.093
H8	1.995	1.797	0.412
H9	1.783	-0.397	1.337
H10	1.631	1.257	-1.238
H11	2.442	-0.811	-0.275
H12	-2.619	0.963	-0.004

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7728	2.6445	2.7128	1.8368	2.6480	3.6904	3.6570	2.4082	3.1759	2.4263	3.4890
C2	1.7728		1.3469	2.3874	2.5404	1.3615	2.1479	3.2687	3.0159	2.9670	3.4753	1.9041
C3	2.6445	1.3469		1.5077	2.4333	2.4553	1.0902	2.1850	2.9006	2.1648	3.3745	2.5370
C4	2.7128	2.3874	1.5077		1.5384	3.7188	2.2924	1.1005	2.1841	1.1058	2.2165	3.9821
C5	1.8368	2.5404	2.4333	1.5384		3.8414	3.4616	2.1740	1.0985	2.1831	1.0966	4.4284
O6	2.6480	1.3615	2.4553	3.7188	3.8414		2.8242	4.5502	4.2144	4.2204	4.7468	0.9728
H7	3.6904	2.1479	1.0902	2.2924	3.4616	2.8242		2.6245	3.8250	2.7833	4.3790	2.5062
H8	3.6570	3.2687	2.1850	1.1005	2.1740	4.5502	2.6245		2.3910	1.7733	2.7333	4.7069
H9	2.4082	3.0159	2.9006	2.1841	1.0985	4.2144	3.8250	2.3910		3.0643	1.7896	4.7989
H10	3.1759	2.9670	2.1648	1.1058	2.1831	4.2204	2.7833	1.7733	3.0643		2.4207	4.4345
H11	2.4263	3.4753	3.3745	2.2165	1.0966	4.7468	4.3790	2.7333	1.7896	2.4207		5.3692
H12	3.4890	1.9041	2.5370	3.9821	4.4284	0.9728	2.5062	4.7069	4.7989	4.4345	5.3692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.239	S1	C2	O6	114.678
S1	C5	C4	106.643	S1	C5	H9	107.577
S1	C5	H11	108.982	C2	S1	C5	89.443
C2	C3	C4	113.390	C2	C3	H7	123.265
C2	O6	H12	108.157	C3	C2	O6	130.062
C3	C4	C5	106.036	C3	C4	H8	112.873
C3	C4	H10	110.917	C4	C3	H7	123.061
C4	C5	H9	110.738	C4	C5	H11	113.472
C5	C4	H8	109.833	C5	C4	H10	110.230
H8	C4	H10	106.980	H9	C5	H11	109.226

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.086
2	C	0.170
3	C	-0.249
4	C	-0.055
5	C	-0.142
6	O	-0.252
7	H	0.071
8	H	0.066
9	H	0.105
10	H	0.066
11	H	0.097
12	H	0.211

	x	y	z	Total
	0.617	2.147	0.061	2.234
CHELPG
AIM
ESP

	x	y	z
x	11.870	0.310	0.032
y	0.310	11.838	0.124
z	0.032	0.124	7.355

<r²>	180.929
(<r²>)^1/2	13.451

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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