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	hartrees
Energy at 0K	-629.082429
Energy at 298.15K	-629.089522
HF Energy	-629.082429
Nuclear repulsion energy	287.333694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3656	36.02
2	A	3100	3062	15.00
3	A	2999	2962	6.08
4	A	2979	2942	10.96
5	A	2965	2929	36.51
6	A	2951	2916	46.65
7	A	1680	1659	94.84
8	A	1441	1423	1.75
9	A	1434	1416	4.41
10	A	1379	1362	4.74
11	A	1233	1218	32.91
12	A	1223	1208	34.63
13	A	1183	1169	2.14
14	A	1123	1110	171.96
15	A	1105	1092	0.03
16	A	1085	1072	5.75
17	A	998	986	14.83
18	A	937	926	0.12
19	A	872	861	0.30
20	A	862	851	0.64
21	A	759	750	8.60
22	A	741	732	41.69
23	A	704	695	0.98
24	A	590	583	0.42
25	A	475	469	0.09
26	A	464	459	0.28
27	A	401	396	86.94
28	A	372	368	11.38
29	A	224	221	4.38
30	A	75	74	2.50

Atom	x (Å)	y (Å)	z (Å)
S1	1.547	-0.520	0.000
C2	-0.158	-1.183	0.000
C3	-1.051	0.023	-0.000
C4	-0.472	1.233	-0.000
C5	1.025	1.249	0.000
O6	-2.386	-0.277	-0.000
H7	-0.337	-1.804	-0.890
H8	-1.035	2.169	-0.000
H9	1.441	1.747	0.890
H10	-0.337	-1.803	0.891
H11	1.441	1.747	-0.889
H12	-2.894	0.551	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8293	2.6539	2.6738	1.8445	3.9400	2.4471	3.7276	2.4373	2.4471	2.4373	4.5680
C2	1.8293		1.4998	2.4360	2.7040	2.4042	1.1003	3.4642	3.4537	1.1003	3.4539	3.2388
C3	2.6539	1.4998		1.3419	2.4109	1.3680	2.1536	2.1464	3.1580	2.1536	3.1581	1.9171
C4	2.6738	2.4360	1.3419		1.4967	2.4381	3.1675	1.0920	2.1712	3.1674	2.1712	2.5159
C5	1.8445	2.7040	2.4109	1.4967		3.7364	3.4591	2.2555	1.1010	3.4589	1.1010	3.9800
O6	3.9400	2.4042	1.3680	2.4381	3.7364		2.7054	2.7948	4.4194	2.7055	4.4195	0.9723
H7	2.4471	1.1003	2.1536	3.1675	3.4591	2.7054		4.1305	4.3512	1.7812	3.9706	3.5883
H8	3.7276	3.4642	2.1464	1.0920	2.2555	2.7948	4.1305		2.6643	4.1304	2.6643	2.4643
H9	2.4373	3.4537	3.1580	2.1712	1.1010	4.4194	4.3512	2.6643		3.9701	1.7792	4.5837
H10	2.4471	1.1003	2.1536	3.1674	3.4589	2.7055	1.7812	4.1304	3.9701		4.3511	3.5885
H11	2.4373	3.4539	3.1581	2.1712	1.1010	4.4195	3.9706	2.6643	1.7792	4.3511		4.5835
H12	4.5680	3.2388	1.9171	2.5159	3.9800	0.9723	3.5883	2.4643	4.5837	3.5885	4.5835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.297	S1	C2	H7	110.831
S1	C2	H10	110.834	S1	C5	C4	105.839
S1	C5	H9	109.052	S1	C5	H11	109.048
C2	S1	C5	94.788	C2	C3	C4	117.906
C2	C3	O6	113.854	C3	C2	H7	110.909
C3	C2	H10	110.908	C3	C4	C5	116.170
C3	C4	H8	123.416	C3	O6	H12	108.828
C4	C3	O6	128.240	C4	C5	H9	112.511
C4	C5	H11	112.513	C5	C4	H8	120.413
H7	C2	H10	108.083	H9	C5	H11	107.793

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-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	-0.156
2	C	-0.073
3	C	0.108
4	C	-0.194
5	C	-0.086
6	O	-0.266
7	H	0.099
8	H	0.069
9	H	0.097
10	H	0.099
11	H	0.097
12	H	0.207

	x	y	z	Total
	-1.765	1.690	-0.001	2.443
CHELPG
AIM
ESP

	x	y	z
x	11.803	0.570	0.001
y	0.570	11.635	-0.000
z	0.001	-0.000	7.110

<r²>	191.088
(<r²>)^1/2	13.823

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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