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	hartrees
Energy at 0K	-629.213977
Energy at 298.15K	-629.221262
HF Energy	-628.864618
Nuclear repulsion energy	288.219227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3663	49.36
2	A	3188	3058	13.70
3	A	3107	2981	6.03
4	A	3089	2964	10.99
5	A	3067	2943	32.13
6	A	3056	2932	40.51
7	A	1730	1660	95.03
8	A	1511	1449	1.94
9	A	1502	1441	3.77
10	A	1428	1370	3.42
11	A	1287	1234	9.90
12	A	1278	1226	50.92
13	A	1229	1179	1.06
14	A	1169	1121	186.40
15	A	1158	1111	0.00
16	A	1138	1092	5.18
17	A	1027	985	14.04
18	A	976	937	0.27
19	A	906	869	0.08
20	A	896	860	0.29
21	A	783	751	44.46
22	A	781	749	11.46
23	A	724	694	1.45
24	A	607	582	0.46
25	A	491	471	0.11
26	A	478	459	0.34
27	A	397	381	93.95
28	A	382	367	11.75
29	A	235	226	4.63
30	A	82	79	2.80

Atom	x (Å)	y (Å)	z (Å)
S1	1.548	-0.516	-0.000
C2	-0.159	-1.180	0.000
C3	-1.049	0.021	-0.000
C4	-0.478	1.225	-0.000
C5	1.015	1.252	0.000
O6	-2.376	-0.280	-0.000
H7	-0.333	-1.793	-0.883
H8	-1.041	2.148	-0.000
H9	1.425	1.744	0.882
H10	-0.333	-1.793	0.884
H11	1.425	1.744	-0.882
H12	-2.882	0.540	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8309	2.6517	2.6712	1.8466	3.9316	2.4386	3.7156	2.4294	2.4386	2.4293	4.5541
C2	1.8309		1.4946	2.4256	2.6998	2.3935	1.0893	3.4430	3.4395	1.0893	3.4397	3.2209
C3	2.6517	1.4946		1.3324	2.4030	1.3615	2.1409	2.1273	3.1406	2.1409	3.1407	1.9053
C4	2.6712	2.4256	1.3324		1.4933	2.4227	3.1479	1.0819	2.1602	3.1477	2.1602	2.4998
C5	1.8466	2.6998	2.4030	1.4933		3.7216	3.4450	2.2437	1.0899	3.4448	1.0899	3.9617
O6	3.9316	2.3935	1.3615	2.4227	3.7216		2.6920	2.7709	4.3956	2.6921	4.3957	0.9632
H7	2.4386	1.0893	2.1409	3.1479	3.4450	2.6920		4.1009	4.3259	1.7663	3.9496	3.5666
H8	3.7156	3.4430	2.1273	1.0819	2.2437	2.7709	4.1009		2.6502	4.1007	2.6502	2.4440
H9	2.4294	3.4395	3.1406	2.1602	1.0899	4.3956	4.3259	2.6502		3.9491	1.7643	4.5579
H10	2.4386	1.0893	2.1409	3.1477	3.4448	2.6921	1.7663	4.1007	3.9491		4.3259	3.5670
H11	2.4293	3.4397	3.1407	2.1602	1.0899	4.3957	3.9496	2.6502	1.7643	4.3259		4.5577
H12	4.5541	3.2209	1.9053	2.4998	3.9617	0.9632	3.5666	2.4440	4.5579	3.5670	4.5577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.314	S1	C2	H7	110.669
S1	C2	H10	110.672	S1	C5	C4	105.736
S1	C5	H9	108.906	S1	C5	H11	108.901
C2	S1	C5	94.472	C2	C3	C4	118.076
C2	C3	O6	113.786	C3	C2	H7	110.928
C3	C2	H10	110.926	C3	C4	C5	116.401
C3	C4	H8	123.223	C3	O6	H12	108.883
C4	C3	O6	128.138	C4	C5	H9	112.556
C4	C5	H11	112.560	C5	C4	H8	120.375
H7	C2	H10	108.338	H9	C5	H11	108.070

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	S	-0.133
2	C	-0.124
3	C	0.181
4	C	-0.290
5	C	-0.123
6	O	-0.308
7	H	0.115
8	H	0.127
9	H	0.107
10	H	0.115
11	H	0.107
12	H	0.223

	x	y	z
x	11.043	0.507	0.000
y	0.507	11.007	-0.000
z	0.000	-0.000	6.414

<r²>	190.266
(<r²>)^1/2	13.794

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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