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	hartrees
Energy at 0K	-624.610380
Energy at 298.15K	-624.617627
Nuclear repulsion energy	284.543449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3347	16.14
2	A	3228	3081	6.53
3	A	3219	3073	6.91
4	A	3150	3006	19.27
5	A	3132	2989	7.32
6	A	3078	2938	27.32
7	A	1669	1594	76.34
8	A	1581	1509	1.69
9	A	1557	1486	3.70
10	A	1415	1350	20.80
11	A	1385	1322	13.73
12	A	1344	1283	5.62
13	A	1303	1244	2.49
14	A	1232	1176	3.20
15	A	1200	1145	4.29
16	A	1100	1050	188.38
17	A	1045	998	8.43
18	A	1008	962	43.19
19	A	908	867	17.01
20	A	876	837	3.02
21	A	772	737	62.21
22	A	672	641	2.65
23	A	628	600	10.54
24	A	607	579	11.99
25	A	526	502	0.32
26	A	453	433	2.14
27	A	353	337	141.67
28	A	337	321	9.84
29	A	260	248	5.29
30	A	146	139	1.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.075	-1.324	-0.120
C2	-0.876	0.272	0.015
C3	-0.126	1.386	0.004
C4	1.370	1.154	-0.180
C5	1.656	-0.304	0.288
O6	-2.251	0.094	0.093
H7	-0.541	2.387	0.061
H8	1.966	1.854	0.416
H9	1.794	-0.348	1.369
H10	1.650	1.268	-1.236
H11	2.497	-0.761	-0.233
H12	-2.700	0.980	0.041

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8625	2.7203	2.7967	1.9259	2.7324	3.7661	3.7371	2.4754	3.2318	2.4892	3.6096
C2	1.8625		1.3432	2.4211	2.6115	1.3890	2.1421	3.2778	3.0579	2.9895	3.5365	1.9562
C3	2.7203	1.3432		1.5254	2.4726	2.4890	1.0850	2.1832	2.9253	2.1695	3.3984	2.6056
C4	2.7967	2.4211	1.5254		1.5577	3.7835	2.2870	1.0955	2.1988	1.0982	2.2230	4.0795
C5	1.9259	2.6115	2.4726	1.5577		3.9328	3.4815	2.1839	1.0903	2.1894	1.0899	4.5479
O6	2.7324	1.3890	2.4890	3.7835	3.9328		2.8614	4.5819	4.2652	4.2856	4.8357	0.9943
H7	3.7661	2.1421	1.0850	2.2870	3.4815	2.8614		2.5876	3.8268	2.7809	4.3850	2.5772
H8	3.7371	3.2778	2.1832	1.0955	2.1839	4.5819	2.5876		2.4059	1.7803	2.7467	4.7619
H9	2.4754	3.0579	2.9253	2.1988	1.0903	4.2652	3.8268	2.4059		3.0686	1.7975	4.8705
H10	3.2318	2.9895	2.1695	1.0982	2.1894	4.2856	2.7809	1.7803	3.0686		2.4170	4.5424
H11	2.4892	3.5365	3.3984	2.2230	1.0899	4.8357	4.3850	2.7467	1.7975	2.4170		5.4873
H12	3.6096	1.9562	2.6056	4.0795	4.5479	0.9943	2.5772	4.7619	4.8705	4.5424	5.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.158	S1	C2	O6	113.551
S1	C5	C4	106.322	S1	C5	H9	107.028
S1	C5	H11	108.024	C2	S1	C5	87.140
C2	C3	C4	114.989	C2	C3	H7	123.474
C2	O6	H12	109.205	C3	C2	O6	131.286
C3	C4	C5	106.639	C3	C4	H8	111.772
C3	C4	H10	110.511	C4	C3	H7	121.438
C4	C5	H9	111.039	C4	C5	H11	113.014
C5	C4	H8	109.566	C5	C4	H10	109.839
H8	C4	H10	108.496	H9	C5	H11	111.072

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

using model chemistry: MP2/3-21G

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	0.367
2	C	0.055
3	C	-0.280
4	C	-0.435
5	C	-0.641
6	O	-0.675
7	H	0.232
8	H	0.232
9	H	0.261
10	H	0.236
11	H	0.253
12	H	0.396

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/3-21G

States and conformations

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