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	hartrees
Energy at 0K	-626.213420
Energy at 298.15K	-626.220754
HF Energy	-626.213420
Nuclear repulsion energy	286.632494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3448	22.78
2	A	3244	3074	8.36
3	A	3161	2996	3.81
4	A	3146	2982	8.07
5	A	3115	2952	17.01
6	A	3103	2941	27.34
7	A	1769	1677	90.34
8	A	1554	1473	1.56
9	A	1540	1460	7.67
10	A	1466	1389	1.92
11	A	1326	1257	10.82
12	A	1313	1244	14.08
13	A	1265	1199	0.23
14	A	1217	1154	0.20
15	A	1196	1134	2.92
16	A	1164	1103	224.94
17	A	1033	979	22.32
18	A	988	936	2.83
19	A	920	872	0.26
20	A	893	846	0.01
21	A	828	785	78.29
22	A	788	747	12.73
23	A	735	697	1.90
24	A	620	587	0.58
25	A	504	477	3.00
26	A	497	471	0.48
27	A	423	401	149.22
28	A	374	355	14.23
29	A	243	230	4.82
30	A	70	67	3.44

Atom	x (Å)	y (Å)	z (Å)
S1	1.564	-0.516	0.000
C2	-0.146	-1.175	0.000
C3	-1.060	0.025	-0.000
C4	-0.484	1.226	-0.000
C5	1.022	1.251	0.000
O6	-2.400	-0.289	-0.000
H7	-0.328	-1.787	-0.888
H8	-1.038	2.156	-0.000
H9	1.423	1.749	0.889
H10	-0.328	-1.786	0.888
H11	1.423	1.749	-0.889
H12	-2.966	0.517	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8322	2.6784	2.6887	1.8482	3.9705	2.4456	3.7298	2.4373	2.4456	2.4373	4.6456
C2	1.8322		1.5079	2.4248	2.6924	2.4222	1.0936	3.4485	3.4350	1.0936	3.4352	3.2884
C3	2.6784	1.5079		1.3322	2.4159	1.3770	2.1460	2.1316	3.1504	2.1460	3.1505	1.9686
C4	2.6887	2.4248	1.3322		1.5064	2.4428	3.1450	1.0826	2.1679	3.1448	2.1679	2.5808
C5	1.8482	2.6924	2.4159	1.5064		3.7528	3.4408	2.2504	1.0949	3.4405	1.0949	4.0546
O6	3.9705	2.4222	1.3770	2.4428	3.7528		2.7067	2.7990	4.4226	2.7068	4.4227	0.9846
H7	2.4456	1.0936	2.1460	3.1450	3.4408	2.7067		4.1037	4.3271	1.7760	3.9456	3.6129
H8	3.7298	3.4485	2.1316	1.0826	2.2504	2.7990	4.1037		2.6482	4.1035	2.6481	2.5301
H9	2.4373	3.4350	3.1504	2.1679	1.0949	4.4226	4.3271	2.6482		3.9451	1.7779	4.6439
H10	2.4456	1.0936	2.1460	3.1448	3.4405	2.7068	1.7760	4.1035	3.9451		4.3270	3.6131
H11	2.4373	3.4352	3.1505	2.1679	1.0949	4.4227	3.9456	2.6481	1.7779	4.3270		4.6438
H12	4.6456	3.2884	1.9686	2.5808	4.0546	0.9846	3.6129	2.5301	4.6439	3.6131	4.6438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.218	S1	C2	H7	110.879
S1	C2	H10	110.881	S1	C5	C4	106.102
S1	C5	H9	109.124	S1	C5	H11	109.121
C2	S1	C5	94.031	C2	C3	C4	117.116
C2	C3	O6	114.123	C3	C2	H7	110.139
C3	C2	H10	110.137	C3	C4	C5	116.532
C3	C4	H8	123.623	C3	O6	H12	111.871
C4	C3	O6	128.760	C4	C5	H9	111.927
C4	C5	H11	111.929	C5	C4	H8	119.844
H7	C2	H10	108.581	H9	C5	H11	108.561

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

using model chemistry: wB97X-D/3-21G*

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	0.188
2	C	-0.631
3	C	0.308
4	C	-0.256
5	C	-0.621
6	O	-0.602
7	H	0.264
8	H	0.212
9	H	0.248
10	H	0.264
11	H	0.248
12	H	0.378

	x	y	z	Total
	-2.042	2.030	-0.001	2.879
CHELPG
AIM
ESP

	x	y	z
x	9.248	0.613	0.001
y	0.613	9.341	-0.000
z	0.001	-0.000	4.646

<r²>	191.909
(<r²>)^1/2	13.853

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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