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	hartrees
Energy at 0K	-629.396996
Energy at 298.15K	-629.404172
HF Energy	-629.396996
Nuclear repulsion energy	291.481993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3690	42.43
2	A	3127	3086	11.88
3	A	3069	3029	14.22
4	A	3005	2966	52.34
5	A	2990	2951	9.45
6	A	2920	2882	64.94
7	A	1622	1601	144.74
8	A	1463	1444	0.38
9	A	1445	1426	3.46
10	A	1347	1330	10.75
11	A	1300	1284	18.89
12	A	1261	1245	4.48
13	A	1230	1214	18.60
14	A	1156	1141	2.87
15	A	1126	1111	1.82
16	A	1101	1087	195.94
17	A	1013	1000	18.34
18	A	975	962	19.15
19	A	902	891	13.31
20	A	848	837	1.75
21	A	689	680	37.92
22	A	669	660	8.96
23	A	663	655	9.14
24	A	611	603	7.62
25	A	512	505	9.63
26	A	462	456	2.59
27	A	356	351	7.95
28	A	326	322	74.51
29	A	245	242	9.47
30	A	159	157	2.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.060	-1.266	-0.111
C2	-0.853	0.245	0.024
C3	-0.115	1.369	0.031
C4	1.357	1.120	-0.173
C5	1.607	-0.338	0.258
O6	-2.202	0.090	0.075
H7	-0.546	2.364	0.084
H8	1.989	1.796	0.416
H9	1.780	-0.402	1.336
H10	1.635	1.258	-1.230
H11	2.436	-0.812	-0.270
H12	-2.614	0.961	0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7706	2.6447	2.7169	1.8415	2.6440	3.6857	3.6571	2.4087	3.1782	2.4240	3.4817
C2	1.7706		1.3442	2.3850	2.5384	1.3595	2.1419	3.2606	3.0125	2.9636	3.4664	1.9012
C3	2.6447	1.3442		1.5071	2.4349	2.4483	1.0857	2.1807	2.9038	2.1598	3.3693	2.5318
C4	2.7169	2.3850	1.5071		1.5406	3.7139	2.2880	1.0961	2.1849	1.1017	2.2146	3.9780
C5	1.8415	2.5384	2.4349	1.5406		3.8373	3.4590	2.1733	1.0940	2.1820	1.0913	4.4233
O6	2.6440	1.3595	2.4483	3.7139	3.8373		2.8137	4.5376	4.2063	4.2177	4.7372	0.9666
H7	3.6857	2.1419	1.0857	2.2880	3.4590	2.8137		2.6184	3.8252	2.7756	4.3704	2.5002
H8	3.6571	3.2606	2.1807	1.0961	2.1733	4.5376	2.6184		2.3922	1.7674	2.7333	4.6957
H9	2.4087	3.0125	2.9038	2.1849	1.0940	4.2063	3.8252	2.3922		3.0599	1.7831	4.7905
H10	3.1782	2.9636	2.1598	1.1017	2.1820	4.2177	2.7756	1.7674	3.0599		2.4176	4.4330
H11	2.4240	3.4664	3.3693	2.2146	1.0913	4.7372	4.3704	2.7333	1.7831	2.4176		5.3584
H12	3.4817	1.9012	2.5318	3.9780	4.4233	0.9666	2.5002	4.6957	4.7905	4.4330	5.3584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.349	S1	C2	O6	114.716
S1	C5	C4	106.513	S1	C5	H9	107.545
S1	C5	H11	109.094	C2	S1	C5	89.509
C2	C3	C4	113.398	C2	C3	H7	123.261
C2	O6	H12	108.452	C3	C2	O6	129.921
C3	C4	C5	106.141	C3	C4	H8	112.849
C3	C4	H10	110.844	C4	C3	H7	123.063
C4	C5	H9	110.673	C4	C5	H11	113.526
C5	C4	H8	109.876	C5	C4	H10	110.117
H8	C4	H10	107.037	H9	C5	H11	109.280

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.317
2	C	0.658
3	C	-0.303
4	C	-0.013
5	C	-0.314
6	O	-0.578
7	H	0.102
8	H	0.115
9	H	0.150
10	H	0.129
11	H	0.128
12	H	0.243

	x	y	z	Total
	0.758	2.226	0.074	2.353
CHELPG
AIM
ESP

	x	y	z
x	12.172	0.365	-0.015
y	0.365	12.445	0.139
z	-0.015	0.139	8.286

<r²>	180.973
(<r²>)^1/2	13.453

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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