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	hartrees
Energy at 0K	-629.299215
Energy at 298.15K	-629.306244
HF Energy	-629.299215
Nuclear repulsion energy	285.805782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3673	31.76
2	A	3129	3075	21.39
3	A	3040	2988	7.11
4	A	3016	2964	12.72
5	A	2999	2947	41.19
6	A	2981	2930	56.93
7	A	1690	1661	97.38
8	A	1471	1446	3.20
9	A	1464	1439	4.04
10	A	1383	1359	6.67
11	A	1255	1234	3.43
12	A	1243	1222	51.64
13	A	1197	1177	6.71
14	A	1134	1114	200.39
15	A	1119	1100	0.25
16	A	1102	1083	5.84
17	A	1002	985	14.42
18	A	951	935	0.07
19	A	882	867	0.53
20	A	872	857	0.47
21	A	749	736	11.18
22	A	733	720	48.87
23	A	692	680	1.67
24	A	583	573	0.24
25	A	469	461	0.42
26	A	459	451	0.62
27	A	380	373	99.12
28	A	373	367	11.69
29	A	217	213	5.91
30	A	65	64	4.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.563	-0.521	0.000
C2	-0.159	-1.187	0.000
C3	-1.057	0.021	-0.000
C4	-0.483	1.239	-0.000
C5	1.019	1.262	0.000
O6	-2.395	-0.286	-0.000
H7	-0.335	-1.807	-0.890
H8	-1.048	2.172	-0.000
H9	1.431	1.761	0.890
H10	-0.335	-1.807	0.891
H11	1.432	1.761	-0.890
H12	-2.910	0.536	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8458	2.6754	2.6981	1.8634	3.9644	2.4592	3.7503	2.4525	2.4593	2.4525	4.5959
C2	1.8458		1.5055	2.4472	2.7173	2.4108	1.0993	3.4746	3.4657	1.0993	3.4658	3.2464
C3	2.6754	1.5055		1.3463	2.4191	1.3723	2.1581	2.1511	3.1645	2.1581	3.1645	1.9231
C4	2.6981	2.4472	1.3463		1.5026	2.4453	3.1768	1.0909	2.1749	3.1768	2.1749	2.5266
C5	1.8634	2.7173	2.4191	1.5026		3.7486	3.4706	2.2586	1.1004	3.4705	1.1004	3.9958
O6	3.9644	2.4108	1.3723	2.4453	3.7486		2.7113	2.8029	4.4298	2.7113	4.4299	0.9704
H7	2.4592	1.0993	2.1581	3.1768	3.4706	2.7113		4.1396	4.3613	1.7807	3.9816	3.5940
H8	3.7503	3.4746	2.1511	1.0909	2.2586	2.8029	4.1396		2.6660	4.1395	2.6660	2.4787
H9	2.4525	3.4657	3.1645	2.1749	1.1004	4.4298	4.3613	2.6660		3.9814	1.7794	4.5980
H10	2.4593	1.0993	2.1581	3.1768	3.4705	2.7113	1.7807	4.1395	3.9814		4.3613	3.5941
H11	2.4525	3.4658	3.1645	2.1749	1.1004	4.4299	3.9816	2.6660	1.7794	4.3613		4.5980
H12	4.5959	3.2464	1.9231	2.5266	3.9958	0.9704	3.5940	2.4787	4.5980	3.5941	4.5980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.598	S1	C2	H7	110.850
S1	C2	H10	110.852	S1	C5	C4	106.166
S1	C5	H9	109.155	S1	C5	H11	109.152
C2	S1	C5	94.296	C2	C3	C4	117.901
C2	C3	O6	113.838	C3	C2	H7	110.783
C3	C2	H10	110.781	C3	C4	C5	116.039
C3	C4	H8	123.603	C3	O6	H12	109.424
C4	C3	O6	128.261	C4	C5	H9	112.294
C4	C5	H11	112.296	C5	C4	H8	120.358
H7	C2	H10	108.002	H9	C5	H11	107.716

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

using model chemistry: B97D3/6-31+G**

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	0.017
2	C	-0.295
3	C	0.014
4	C	0.085
5	C	-0.598
6	O	-0.470
7	H	0.197
8	H	0.128
9	H	0.186
10	H	0.197
11	H	0.186
12	H	0.352

	x	y	z	Total
	-1.795	1.890	-0.001	2.606
CHELPG
AIM
ESP

	x	y	z
x	11.514	0.597	0.001
y	0.597	11.386	-0.000
z	0.001	-0.000	7.577

<r²>	193.152
(<r²>)^1/2	13.898

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

using model chemistry: B97D3/6-31+G**

States and conformations

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