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	hartrees
Energy at 0K	-626.158314
Energy at 298.15K	-626.165753
HF Energy	-626.158314
Nuclear repulsion energy	290.373616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3399	27.32
2	A	3234	3063	3.94
3	A	3183	3015	3.66
4	A	3162	2995	14.03
5	A	3089	2926	11.03
6	A	3025	2865	22.02
7	A	1724	1633	104.15
8	A	1547	1465	0.44
9	A	1528	1448	5.90
10	A	1413	1339	17.03
11	A	1357	1286	15.29
12	A	1342	1271	10.34
13	A	1296	1227	2.90
14	A	1228	1163	1.04
15	A	1197	1134	1.40
16	A	1123	1064	212.10
17	A	1055	999	20.51
18	A	1016	963	29.17
19	A	926	877	14.34
20	A	883	837	2.55
21	A	802	759	71.76
22	A	714	677	3.57
23	A	686	650	12.25
24	A	643	609	7.80
25	A	549	520	0.13
26	A	483	457	3.84
27	A	414	392	150.55
28	A	350	332	10.85
29	A	263	249	3.47
30	A	145	138	1.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.053	-1.266	-0.116
C2	-0.847	0.261	0.017
C3	-0.107	1.372	0.015
C4	1.379	1.120	-0.169
C5	1.605	-0.357	0.267
O6	-2.212	0.093	0.084
H7	-0.517	2.372	0.077
H8	1.993	1.785	0.444
H9	1.772	-0.407	1.345
H10	1.662	1.253	-1.221
H11	2.437	-0.826	-0.260
H12	-2.673	0.968	0.021

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7772	2.6469	2.7301	1.8394	2.6493	3.6877	3.6592	2.4145	3.1872	2.4289	3.5273
C2	1.7772		1.3350	2.3925	2.5407	1.3778	2.1378	3.2514	3.0111	2.9685	3.4699	1.9587
C3	2.6469	1.3350		1.5185	2.4469	2.4645	1.0818	2.1836	2.9098	2.1620	3.3738	2.5975
C4	2.7301	2.3925	1.5185		1.5561	3.7436	2.2848	1.0935	2.1855	1.0981	2.2166	4.0591
C5	1.8394	2.5407	2.4469	1.5561		3.8483	3.4620	2.1839	1.0924	2.1930	1.0905	4.4855
O6	2.6493	1.3778	2.4645	3.7436	3.8483		2.8410	4.5479	4.2090	4.2501	4.7519	0.9910
H7	3.6877	2.1378	1.0818	2.2848	3.4620	2.8410		2.6040	3.8170	2.7718	4.3662	2.5741
H8	3.6592	3.2514	2.1836	1.0935	2.1839	4.5479	2.6040		2.3800	1.7790	2.7399	4.7566
H9	2.4145	3.0111	2.9098	2.1855	1.0924	4.2090	3.8170	2.3800		3.0582	1.7871	4.8377
H10	3.1872	2.9685	2.1620	1.0981	2.1930	4.2501	2.7718	1.7790	3.0582		2.4179	4.5189
H11	2.4289	3.4699	3.3738	2.2166	1.0905	4.7519	4.3662	2.7399	1.7871	2.4179		5.4232
H12	3.5273	1.9587	2.5975	4.0591	4.4855	0.9910	2.5741	4.7566	4.8377	4.5189	5.4232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.798	S1	C2	O6	113.615
S1	C5	C4	106.741	S1	C5	H9	108.172
S1	C5	H11	109.322	C2	S1	C5	89.239
C2	C3	C4	113.789	C2	C3	H7	124.050
C2	O6	H12	110.499	C3	C2	O6	130.577
C3	C4	C5	105.459	C3	C4	H8	112.410
C3	C4	H10	110.398	C4	C3	H7	122.060
C4	C5	H9	109.983	C4	C5	H11	112.577
C5	C4	H8	109.790	C5	C4	H10	110.233
H8	C4	H10	108.529	H9	C5	H11	109.906

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)

using model chemistry: M06-2X/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	0.268
2	C	0.092
3	C	-0.252
4	C	-0.434
5	C	-0.574
6	O	-0.598
7	H	0.201
8	H	0.220
9	H	0.242
10	H	0.224
11	H	0.235
12	H	0.377

	x	y	z	Total
	0.812	2.669	0.085	2.791
CHELPG
AIM
ESP

	x	y	z
x	9.500	0.376	0.042
y	0.376	9.350	0.156
z	0.042	0.156	4.788

<r²>	181.929
(<r²>)^1/2	13.488

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-2-ol)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)