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	hartrees
Energy at 0K	-629.555022
Energy at 298.15K	-629.562275
HF Energy	-629.555022
Nuclear repulsion energy	287.762837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3676	48.50
2	A	3161	3058	14.46
3	A	3074	2974	4.35
4	A	3055	2956	8.55
5	A	3041	2942	33.31
6	A	3029	2930	43.47
7	A	1726	1669	99.32
8	A	1499	1450	1.69
9	A	1490	1442	4.10
10	A	1412	1366	4.50
11	A	1278	1236	4.55
12	A	1269	1228	54.39
13	A	1219	1179	1.93
14	A	1159	1121	198.11
15	A	1152	1114	0.00
16	A	1131	1094	5.40
17	A	1017	984	14.34
18	A	969	937	0.20
19	A	898	869	0.04
20	A	889	861	0.18
21	A	786	760	41.31
22	A	768	743	12.81
23	A	713	690	1.56
24	A	600	581	0.30
25	A	491	475	1.14
26	A	475	460	0.33
27	A	384	372	90.10
28	A	382	369	11.68
29	A	235	228	5.41
30	A	87	84	2.89

Atom	x (Å)	y (Å)	z (Å)
S1	1.554	-0.515	-0.000
C2	-0.157	-1.182	0.000
C3	-1.049	0.019	-0.000
C4	-0.482	1.222	-0.000
C5	1.012	1.256	0.000
O6	-2.379	-0.281	-0.000
H7	-0.329	-1.799	-0.883
H8	-1.049	2.146	-0.000
H9	1.420	1.752	0.883
H10	-0.329	-1.798	0.884
H11	1.421	1.752	-0.882
H12	-2.899	0.532	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8361	2.6574	2.6761	1.8518	3.9401	2.4441	3.7213	2.4358	2.4442	2.4357	4.5739
C2	1.8361		1.4968	2.4264	2.7041	2.3986	1.0907	3.4452	3.4458	1.0907	3.4460	3.2337
C3	2.6574	1.4968		1.3302	2.4042	1.3633	2.1454	2.1263	3.1433	2.1454	3.1434	1.9191
C4	2.6761	2.4264	1.3302		1.4946	2.4204	3.1510	1.0831	2.1630	3.1508	2.1630	2.5135
C5	1.8518	2.7041	2.4042	1.4946		3.7234	3.4512	2.2444	1.0913	3.4510	1.0913	3.9775
O6	3.9401	2.3986	1.3633	2.4204	3.7234		2.6994	2.7671	4.3986	2.6995	4.3987	0.9641
H7	2.4441	1.0907	2.1454	3.1510	3.4512	2.6994		4.1052	4.3339	1.7666	3.9582	3.5792
H8	3.7213	3.4452	2.1263	1.0831	2.2444	2.7671	4.1052		2.6514	4.1050	2.6514	2.4552
H9	2.4358	3.4458	3.1433	2.1630	1.0913	4.3986	4.3339	2.6514		3.9576	1.7647	4.5744
H10	2.4442	1.0907	2.1454	3.1508	3.4510	2.6995	1.7666	4.1050	3.9576		4.3339	3.5797
H11	2.4357	3.4460	3.1434	2.1630	1.0913	4.3987	3.9582	2.6514	1.7647	4.3339		4.5742
H12	4.5739	3.2337	1.9191	2.5135	3.9775	0.9641	3.5792	2.4552	4.5744	3.5797	4.5742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.294	S1	C2	H7	110.654
S1	C2	H10	110.657	S1	C5	C4	105.708
S1	C5	H9	108.953	S1	C5	H11	108.949
C2	S1	C5	94.313	C2	C3	C4	118.139
C2	C3	O6	113.912	C3	C2	H7	111.048
C3	C2	H10	111.046	C3	C4	C5	116.547
C3	C4	H8	123.218	C3	O6	H12	109.901
C4	C3	O6	127.950	C4	C5	H9	112.608
C4	C5	H11	112.611	C5	C4	H8	120.236
H7	C2	H10	108.158	H9	C5	H11	107.908

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

using model chemistry: B3LYP/aug-cc-pVTZ

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 (2,5-dihydrothiophene-3-ol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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