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	hartrees
Energy at 0K	-629.407601
Energy at 298.15K	-629.414700
HF Energy	-629.407601
Nuclear repulsion energy	287.006630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3673	35.37
2	A	3115	3067	18.78
3	A	3019	2972	6.94
4	A	2996	2950	12.02
5	A	2985	2939	42.08
6	A	2969	2924	55.28
7	A	1682	1656	92.75
8	A	1464	1442	2.27
9	A	1457	1435	3.51
10	A	1384	1362	3.70
11	A	1246	1227	2.34
12	A	1236	1217	51.41
13	A	1193	1175	0.59
14	A	1129	1112	196.21
15	A	1124	1107	0.07
16	A	1105	1088	5.49
17	A	999	983	14.80
18	A	947	933	0.04
19	A	876	863	0.24
20	A	871	857	0.29
21	A	749	738	12.07
22	A	746	734	39.97
23	A	694	684	1.50
24	A	586	577	0.24
25	A	473	466	1.04
26	A	468	461	0.33
27	A	376	370	83.01
28	A	374	368	11.08
29	A	223	219	5.46
30	A	74	73	2.83

Atom	x (Å)	y (Å)	z (Å)
S1	1.555	-0.517	0.000
C2	-0.157	-1.185	0.000
C3	-1.052	0.019	-0.000
C4	-0.480	1.229	-0.000
C5	1.016	1.257	0.000
O6	-2.388	-0.281	-0.000
H7	-0.330	-1.804	-0.887
H8	-1.046	2.157	-0.000
H9	1.428	1.754	0.886
H10	-0.330	-1.804	0.887
H11	1.428	1.754	-0.886
H12	-2.895	0.541	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8375	2.6620	2.6817	1.8540	3.9501	2.4488	3.7310	2.4413	2.4488	2.4413	4.5744
C2	1.8375		1.5004	2.4352	2.7086	2.4069	1.0955	3.4581	3.4544	1.0955	3.4545	3.2367
C3	2.6620	1.5004		1.3382	2.4103	1.3691	2.1523	2.1377	3.1537	2.1523	3.1538	1.9153
C4	2.6817	2.4352	1.3382		1.4966	2.4333	3.1636	1.0872	2.1683	3.1636	2.1684	2.5111
C5	1.8540	2.7086	2.4103	1.4966		3.7354	3.4594	2.2506	1.0964	3.4593	1.0964	3.9762
O6	3.9501	2.4069	1.3691	2.4333	3.7354		2.7090	2.7831	4.4146	2.7091	4.4147	0.9664
H7	2.4488	1.0955	2.1523	3.1636	3.4594	2.7090		4.1219	4.3468	1.7738	3.9688	3.5867
H8	3.7310	3.4581	2.1377	1.0872	2.2506	2.7831	4.1219		2.6591	4.1218	2.6591	2.4554
H9	2.4413	3.4544	3.1537	2.1683	1.0964	4.4146	4.3468	2.6591		3.9686	1.7723	4.5767
H10	2.4488	1.0955	2.1523	3.1636	3.4593	2.7091	1.7738	4.1218	3.9686		4.3467	3.5869
H11	2.4413	3.4545	3.1538	2.1684	1.0964	4.4147	3.9688	2.6591	1.7723	4.3467		4.5766
H12	4.5744	3.2367	1.9153	2.5111	3.9762	0.9664	3.5867	2.4554	4.5767	3.5869	4.5766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.339	S1	C2	H7	110.651
S1	C2	H10	110.652	S1	C5	C4	105.840
S1	C5	H9	108.954	S1	C5	H11	108.952
C2	S1	C5	94.399	C2	C3	C4	118.051
C2	C3	O6	113.947	C3	C2	H7	111.055
C3	C2	H10	111.054	C3	C4	C5	116.373
C3	C4	H8	123.293	C3	O6	H12	108.971
C4	C3	O6	128.003	C4	C5	H9	112.575
C4	C5	H11	112.577	C5	C4	H8	120.335
H7	C2	H10	108.108	H9	C5	H11	107.845

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	S	-0.194
2	C	-0.085
3	C	0.472
4	C	-0.502
5	C	0.018
6	O	-0.493
7	H	0.115
8	H	0.250
9	H	0.101
10	H	0.115
11	H	0.101
12	H	0.102

	x	y	z	Total
	-1.715	1.736	-0.001	2.440
CHELPG
AIM
ESP

	x	y	z
x	12.542	0.474	0.001
y	0.474	12.130	-0.000
z	0.001	-0.000	8.193

<r²>	191.697
(<r²>)^1/2	13.845

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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