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	hartrees
Energy at 0K	-629.415471
Energy at 298.15K	-629.422576
Nuclear repulsion energy	287.372820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3601	38.74
2	A	3259	3130	6.24
3	A	3153	3027	11.31
4	A	3086	2963	33.35
5	A	3046	2925	19.54
6	A	3011	2892	46.39
7	A	1733	1665	31.52
8	A	1519	1459	2.33
9	A	1502	1443	1.52
10	A	1385	1330	107.82
11	A	1332	1279	34.07
12	A	1307	1255	51.01
13	A	1252	1202	1.72
14	A	1206	1159	12.60
15	A	1177	1130	86.10
16	A	1158	1112	17.39
17	A	1025	985	2.17
18	A	997	957	0.89
19	A	919	882	18.33
20	A	824	792	25.46
21	A	815	782	10.13
22	A	794	763	32.95
23	A	678	651	2.91
24	A	542	521	2.16
25	A	503	483	1.34
26	A	450	432	8.44
27	A	377	362	4.85
28	A	260	250	54.57
29	A	224	215	63.90
30	A	153	147	3.78

Atom	x (Å)	y (Å)	z (Å)
S1	-1.565	-0.549	-0.079
C2	0.113	-1.125	0.077
C3	1.034	-0.155	0.017
C4	0.491	1.241	-0.197
C5	-0.988	1.190	0.219
O6	2.383	-0.394	0.009
H7	0.316	-2.185	0.164
H8	1.033	1.994	0.391
H9	-1.618	1.880	-0.346
H10	0.600	1.520	-1.257
H11	-1.096	1.404	1.287
H12	2.845	0.420	0.258

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7811	2.6301	2.7282	1.8565	3.9514	2.5043	3.6661	2.4441	3.2184	2.4288	4.5280
C2	1.7811		1.3384	2.4112	2.5680	2.3849	1.0824	3.2673	3.4937	3.0020	3.0530	3.1438
C3	2.6301	1.3384		1.5130	2.4374	1.3698	2.1577	2.1820	3.3625	2.1484	2.9290	1.9160
C4	2.7282	2.4112	1.5130		1.5374	2.5089	3.4488	1.0996	2.2087	1.1012	2.1784	2.5349
C5	1.8565	2.5680	2.4374	1.5374		3.7308	3.6187	2.1825	1.0915	2.1935	1.0942	3.9106
O6	3.9514	2.3849	1.3698	2.5089	3.7308		2.7388	2.7699	4.6156	2.9055	4.1188	0.9692
H7	2.5043	1.0824	2.1577	3.4488	3.6187	2.7388		4.2462	4.5300	3.9781	4.0163	3.6320
H8	3.6661	3.2673	2.1820	1.0996	2.1825	2.7699	4.2462		2.7546	1.7690	2.3837	2.4042
H9	2.4441	3.4937	3.3625	2.2087	1.0915	4.6156	4.5300	2.7546		2.4252	1.7794	4.7350
H10	3.2184	3.0020	2.1484	1.1012	2.1935	2.9055	3.9781	1.7690	2.4252		3.0594	2.9232
H11	2.4288	3.0530	2.9290	2.1784	1.0942	4.1188	4.0163	2.3837	1.7794	3.0594		4.1902
H12	4.5280	3.1438	1.9160	2.5349	3.9106	0.9692	3.6320	2.4042	4.7350	2.9232	4.1902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.194	S1	C2	H7	119.992
S1	C5	C4	106.618	S1	C5	H9	109.245
S1	C5	H11	107.997	C2	S1	C5	89.792
C2	C3	C4	115.340	C2	C3	O6	123.437
C3	C2	H7	125.755	C3	C4	C5	106.073
C3	C4	H8	112.310	C3	C4	H10	109.525
C3	O6	H12	108.793	C4	C3	C5	37.308
C4	C5	H9	113.220	C4	C5	H11	110.614
C5	C4	H8	110.620	C5	C4	H10	111.390
H8	C4	H10	106.986	H9	C5	H11	108.995

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)

using model chemistry: B3LYP/6-31G*

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	0.122
2	C	-0.352
3	C	0.363
4	C	-0.338
5	C	-0.424
6	O	-0.620
7	H	0.169
8	H	0.143
9	H	0.178
10	H	0.170
11	H	0.184
12	H	0.406

	x	y	z	Total
	1.440	2.785	0.573	3.187
CHELPG
AIM
ESP

	x	y	z
x	10.708	1.016	0.141
y	1.016	9.401	-0.005
z	0.141	-0.005	5.585

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)