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	hartrees
Energy at 0K	-627.440454
Energy at 298.15K	-627.448110
HF Energy	-627.440454
Nuclear repulsion energy	290.354718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4162	3772	85.19
2	A	3310	3000	17.85
3	A	3237	2934	8.66
4	A	3218	2917	15.34
5	A	3199	2899	39.11
6	A	3187	2889	53.58
7	A	1878	1702	140.09
8	A	1629	1476	2.34
9	A	1616	1465	5.22
10	A	1536	1392	5.10
11	A	1411	1279	5.23
12	A	1396	1265	65.08
13	A	1322	1198	16.10
14	A	1274	1154	203.74
15	A	1258	1141	0.27
16	A	1235	1119	7.12
17	A	1081	980	13.26
18	A	1056	957	1.43
19	A	990	898	0.71
20	A	950	861	0.28
21	A	886	803	48.72
22	A	847	768	18.42
23	A	784	711	2.40
24	A	657	595	0.63
25	A	543	493	0.49
26	A	517	468	0.55
27	A	414	375	12.48
28	A	403	366	108.80
29	A	264	240	6.47
30	A	100	91	3.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.542	-0.504	0.000
C2	-0.146	-1.175	0.000
C3	-1.043	0.018	-0.000
C4	-0.491	1.207	-0.000
C5	1.005	1.243	0.000
O6	-2.357	-0.279	-0.000
H7	-0.319	-1.784	-0.876
H8	-1.059	2.118	-0.000
H9	1.405	1.738	0.875
H10	-0.320	-1.784	0.876
H11	1.405	1.738	-0.874
H12	-2.873	0.507	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8158	2.6369	2.6569	1.8277	3.9049	2.4226	3.6931	2.4107	2.4226	2.4107	4.5288
C2	1.8158		1.4931	2.4069	2.6782	2.3859	1.0808	3.4177	3.4140	1.0808	3.4142	3.2042
C3	2.6369	1.4931		1.3106	2.3867	1.3468	2.1304	2.1003	3.1169	2.1303	3.1170	1.8940
C4	2.6569	2.4069	1.3106		1.4968	2.3847	3.1212	1.0738	2.1545	3.1211	2.1545	2.4825
C5	1.8277	2.6782	2.3867	1.4968		3.6904	3.4186	2.2419	1.0815	3.4183	1.0815	3.9475
O6	3.9049	2.3859	1.3468	2.3847	3.6904		2.6802	2.7259	4.3567	2.6803	4.3568	0.9399
H7	2.4226	1.0808	2.1304	3.1212	3.4186	2.6802		4.0673	4.2946	1.7519	3.9219	3.5404
H8	3.6931	3.4177	2.1003	1.0738	2.2419	2.7259	4.0673		2.6417	4.0671	2.6416	2.4266
H9	2.4107	3.4140	3.1169	2.1545	1.0815	4.3567	4.2946	2.6417		3.9213	1.7492	4.5366
H10	2.4226	1.0808	2.1303	3.1211	3.4183	2.6803	1.7519	4.0671	3.9213		4.2945	3.5407
H11	2.4107	3.4142	3.1170	2.1545	1.0815	4.3568	3.9219	2.6416	1.7492	4.2945		4.5365
H12	4.5288	3.2042	1.8940	2.4825	3.9475	0.9399	3.5404	2.4266	4.5366	3.5407	4.5365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.258	S1	C2	H7	110.951
S1	C2	H10	110.953	S1	C5	C4	105.672
S1	C5	H9	109.220	S1	C5	H11	109.217
C2	S1	C5	94.624	C2	C3	C4	118.147
C2	C3	O6	114.217	C3	C2	H7	110.706
C3	C2	H10	110.704	C3	C4	C5	116.299
C3	C4	H8	123.185	C3	O6	H12	110.585
C4	C3	O6	127.636	C4	C5	H9	112.360
C4	C5	H11	112.362	C5	C4	H8	120.516
H7	C2	H10	108.279	H9	C5	H11	107.940

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

using model chemistry: HF/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	-0.093
2	C	-0.027
3	C	0.189
4	C	-0.177
5	C	-0.045
6	O	-0.401
7	H	0.073
8	H	0.052
9	H	0.068
10	H	0.073
11	H	0.068
12	H	0.219

	x	y	z	Total
	-1.791	1.822	-0.001	2.555
CHELPG
AIM
ESP

	x	y	z
x	10.328	0.577	0.000
y	0.577	10.693	-0.000
z	0.000	-0.000	6.641

<r²>	188.122
(<r²>)^1/2	13.716

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

using model chemistry: HF/Def2TZVPP

States and conformations

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