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	hartrees
Energy at 0K	-627.440983
Energy at 298.15K	-627.448624
HF Energy	-627.440983
Nuclear repulsion energy	290.118074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4150	3754	86.06
2	A	3307	2992	17.28
3	A	3237	2928	6.42
4	A	3218	2911	12.06
5	A	3198	2893	37.82
6	A	3187	2883	51.84
7	A	1875	1697	136.01
8	A	1628	1473	2.13
9	A	1616	1462	5.32
10	A	1534	1388	5.73
11	A	1410	1275	4.57
12	A	1394	1261	67.26
13	A	1320	1194	17.30
14	A	1272	1151	199.47
15	A	1258	1138	0.24
16	A	1235	1117	6.47
17	A	1081	978	13.27
18	A	1055	954	1.25
19	A	990	895	1.04
20	A	950	859	0.34
21	A	887	802	46.38
22	A	845	765	19.26
23	A	782	707	2.62
24	A	655	593	0.53
25	A	543	491	0.89
26	A	515	466	0.51
27	A	414	374	12.41
28	A	400	362	105.34
29	A	265	240	6.73
30	A	101	91	3.62

Atom	x (Å)	y (Å)	z (Å)
S1	1.541	-0.508	0.000
C2	-0.150	-1.178	0.000
C3	-1.046	0.020	-0.000
C4	-0.487	1.211	-0.000
C5	1.011	1.245	0.000
O6	-2.357	-0.275	-0.000
H7	-0.324	-1.786	-0.876
H8	-1.051	2.126	-0.000
H9	1.410	1.739	0.876
H10	-0.325	-1.786	0.877
H11	1.410	1.739	-0.875
H12	-2.881	0.507	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8191	2.6402	2.6580	1.8309	3.9048	2.4253	3.6950	2.4152	2.4253	2.4152	4.5365
C2	1.8191		1.4956	2.4121	2.6867	2.3840	1.0812	3.4244	3.4220	1.0812	3.4220	3.2082
C3	2.6402	1.4956		1.3156	2.3944	1.3439	2.1335	2.1062	3.1231	2.1335	3.1232	1.8983
C4	2.6580	2.4121	1.3156		1.4985	2.3888	3.1269	1.0751	2.1549	3.1269	2.1549	2.4953
C5	1.8309	2.6867	2.3944	1.4985		3.6955	3.4265	2.2423	1.0816	3.4264	1.0816	3.9615
O6	3.9048	2.3840	1.3439	2.3888	3.6955		2.6801	2.7339	4.3606	2.6801	4.3606	0.9413
H7	2.4253	1.0812	2.1335	3.1269	3.4265	2.6801		4.0748	4.3020	1.7532	3.9291	3.5442
H8	3.6950	3.4244	2.1062	1.0751	2.2423	2.7339	4.0748		2.6401	4.0747	2.6401	2.4438
H9	2.4152	3.4220	3.1231	2.1549	1.0816	4.3606	4.3020	2.6401		3.9290	1.7511	4.5493
H10	2.4253	1.0812	2.1335	3.1269	3.4264	2.6801	1.7532	4.0747	3.9290		4.3020	3.5443
H11	2.4152	3.4220	3.1232	2.1549	1.0816	4.3606	3.9291	2.6401	1.7511	4.3020		4.5492
H12	4.5365	3.2082	1.8983	2.4953	3.9615	0.9413	3.5442	2.4438	4.5493	3.5443	4.5492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.179	S1	C2	H7	110.912
S1	C2	H10	110.913	S1	C5	C4	105.508
S1	C5	H9	109.330	S1	C5	H11	109.329
C2	S1	C5	94.799	C2	C3	C4	118.057
C2	C3	O6	114.094	C3	C2	H7	110.755
C3	C2	H10	110.754	C3	C4	C5	116.457
C3	C4	H8	123.222	C3	O6	H12	111.115
C4	C3	O6	127.849	C4	C5	H9	112.258
C4	C5	H11	112.259	C5	C4	H8	120.322
H7	C2	H10	108.335	H9	C5	H11	108.092

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

using model chemistry: HF/daug-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	-0.583
2	C	-0.219
3	C	1.200
4	C	-1.141
5	C	-0.380
6	O	-0.770
7	H	0.348
8	H	0.817
9	H	0.271
10	H	0.348
11	H	0.272
12	H	-0.163

	x	y	z	Total
	-1.779	1.853	-0.001	2.568
CHELPG
AIM
ESP

	x	y	z
x	10.927	0.483	0.000
y	0.483	11.064	-0.000
z	0.000	-0.000	7.507

<r²>	188.471
(<r²>)^1/2	13.728

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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