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	hartrees
Energy at 0K	-627.157378
Energy at 298.15K	-627.164534
Nuclear repulsion energy	290.141281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3655	45.27
2	A	3114	3064	10.95
3	A	3008	2960	2.77
4	A	2987	2939	7.03
5	A	2968	2921	25.72
6	A	2954	2907	34.55
7	A	1732	1704	103.08
8	A	1422	1400	10.79
9	A	1418	1396	11.71
10	A	1402	1380	2.17
11	A	1265	1244	78.03
12	A	1218	1199	7.46
13	A	1178	1159	17.90
14	A	1122	1104	124.43
15	A	1088	1070	0.03
16	A	1067	1050	3.66
17	A	1009	993	14.96
18	A	935	920	0.45
19	A	894	880	0.03
20	A	851	837	1.70
21	A	787	775	5.67
22	A	749	737	41.52
23	A	730	718	0.70
24	A	606	596	0.57
25	A	490	482	6.96
26	A	473	465	0.23
27	A	432	425	86.22
28	A	375	369	12.27
29	A	227	223	3.69
30	A	63	62	3.40

Atom	x (Å)	y (Å)	z (Å)
S1	-1.526	-0.517	-0.000
C2	0.159	-1.170	0.000
C3	1.045	0.021	-0.000
C4	0.462	1.223	-0.000
C5	-1.016	1.234	0.000
O6	2.354	-0.271	-0.000
H7	0.345	-1.798	0.891
H8	1.026	2.161	-0.000
H9	-1.442	1.736	-0.889
H10	0.345	-1.799	-0.889
H11	-1.441	1.735	0.890
H12	2.860	0.561	0.000

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8072	2.6266	2.6424	1.8236	3.8884	2.4361	3.7002	2.4236	2.4360	2.4237	4.5165
C2	1.8072		1.4843	2.4120	2.6756	2.3724	1.1053	3.4425	3.4347	1.1053	3.4341	3.2080
C3	2.6266	1.4843		1.3355	2.3912	1.3418	2.1430	2.1405	3.1483	2.1430	3.1480	1.8937
C4	2.6424	2.4120	1.3355		1.4787	2.4105	3.1517	1.0950	2.1628	3.1520	2.1628	2.4869
C5	1.8236	2.6756	2.3912	1.4787		3.6911	3.4403	2.2436	1.1062	3.4409	1.1062	3.9338
O6	3.8884	2.3724	1.3418	2.4105	3.6911		2.6768	2.7710	4.3846	2.6765	4.3842	0.9734
H7	2.4361	1.1053	2.1430	3.1517	3.4403	2.6768		4.1153	4.3412	1.7802	3.9590	3.5616
H8	3.7002	3.4425	2.1405	1.0950	2.2436	2.7710	4.1153		2.6572	4.1156	2.6575	2.4333
H9	2.4236	3.4347	3.1483	2.1628	1.1062	4.3846	4.3412	2.6572		3.9605	1.7788	4.5464
H10	2.4360	1.1053	2.1430	3.1520	3.4409	2.6765	1.7802	4.1156	3.9605		4.3412	3.5617
H11	2.4237	3.4341	3.1480	2.1628	1.1062	4.3842	3.9590	2.6575	1.7788	4.3412		4.5460
H12	4.5165	3.2080	1.8937	2.4869	3.9338	0.9734	3.5616	2.4333	4.5464	3.5617	4.5460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.460	S1	C2	H7	111.233
S1	C2	H10	111.224	S1	C5	C4	105.821
S1	C5	H9	109.167	S1	C5	H11	109.174
C2	S1	C5	94.937	C2	C3	C4	117.512
C2	C3	O6	114.077	C3	C2	H7	110.848
C3	C2	H10	110.850	C3	C4	C5	116.270
C3	C4	H8	123.140	C3	O6	H12	108.716
C4	C3	O6	128.411	C4	C5	H9	112.795
C4	C5	H11	112.794	C5	C4	H8	120.590
H7	C2	H10	107.283	H9	C5	H11	107.027

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	S	-0.161
2	C	-0.353
3	C	0.374
4	C	-0.262
5	C	-0.314
6	O	-0.397
7	H	0.174
8	H	0.112
9	H	0.164
10	H	0.174
11	H	0.164
12	H	0.324

	x	y	z	Total
	2.120	1.724	0.002	2.732
CHELPG
AIM
ESP

	x	y	z
x	10.649	-0.507	0.000
y	-0.507	10.492	-0.000
z	0.000	-0.000	6.175

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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