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	hartrees
Energy at 0K	-629.453286
Energy at 298.15K	-629.460521
HF Energy	-629.453286
Nuclear repulsion energy	289.861522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3740	76.33
2	A	3261	3120	6.35
3	A	3163	3026	7.83
4	A	3094	2960	34.50
5	A	3075	2941	8.52
6	A	3030	2899	43.78
7	A	1751	1675	59.83
8	A	1499	1434	4.94
9	A	1480	1415	4.00
10	A	1395	1334	135.00
11	A	1329	1272	21.23
12	A	1305	1249	32.55
13	A	1255	1200	3.77
14	A	1204	1152	6.58
15	A	1178	1127	101.82
16	A	1162	1111	11.24
17	A	1023	979	2.64
18	A	1005	962	1.33
19	A	924	884	22.18
20	A	841	805	32.25
21	A	826	790	1.52
22	A	816	780	28.88
23	A	702	672	2.32
24	A	555	531	3.04
25	A	509	487	2.95
26	A	462	442	9.73
27	A	387	370	3.31
28	A	262	250	37.85
29	A	210	201	60.28
30	A	166	158	1.30

Atom	x (Å)	y (Å)	z (Å)
S1	-1.545	-0.546	-0.080
C2	0.119	-1.118	0.074
C3	1.023	-0.150	0.014
C4	0.475	1.233	-0.204
C5	-0.989	1.172	0.226
O6	2.366	-0.381	0.014
H7	0.328	-2.171	0.165
H8	1.015	1.990	0.370
H9	-1.627	1.861	-0.320
H10	0.571	1.491	-1.263
H11	-1.080	1.364	1.294
H12	2.823	0.428	0.251

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7659	2.6006	2.6942	1.8317	3.9156	2.4917	3.6320	2.4206	3.1663	2.3981	4.4871
C2	1.7659		1.3261	2.3933	2.5479	2.3658	1.0775	3.2483	3.4749	2.9660	3.0137	3.1195
C3	2.6006	1.3261		1.5035	2.4169	1.3621	2.1422	2.1699	3.3436	2.1282	2.8906	1.9044
C4	2.6942	2.3933	1.5035		1.5263	2.4954	3.4264	1.0932	2.1963	1.0949	2.1628	2.5233
C5	1.8317	2.5479	2.4169	1.5263		3.7025	3.5933	2.1693	1.0863	2.1797	1.0888	3.8833
O6	3.9156	2.3658	1.3621	2.4954	3.7025		2.7165	2.7519	4.5910	2.8909	4.0690	0.9582
H7	2.4917	1.0775	2.1422	3.4264	3.5933	2.7165		4.2225	4.5070	3.9376	3.9688	3.6030
H8	3.6320	3.2483	2.1699	1.0932	2.1693	2.7519	4.2225		2.7333	1.7646	2.3745	2.3922
H9	2.4206	3.4749	3.3436	2.1963	1.0863	4.5910	4.5070	2.7333		2.4198	1.7750	4.7091
H10	3.1663	2.9660	2.1282	1.0949	2.1797	2.8909	3.9376	1.7646	2.4198		3.0465	2.9144
H11	2.3981	3.0137	2.8906	2.1628	1.0888	4.0690	3.9688	2.3745	1.7750	3.0465		4.1469
H12	4.4871	3.1195	1.9044	2.5233	3.8833	0.9582	3.6030	2.3922	4.7091	2.9144	4.1469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.749	S1	C2	H7	120.459
S1	C5	C4	106.348	S1	C5	H9	109.435
S1	C5	H11	107.664	C2	S1	C5	90.161
C2	C3	C4	115.374	C2	C3	O6	123.298
C3	C2	H7	125.743	C3	C4	C5	105.824
C3	C4	H8	112.404	C3	C4	H10	108.958
C3	O6	H12	109.086	C4	C3	C5	37.413
C4	C5	H9	113.351	C4	C5	H11	110.475
C5	C4	H8	110.731	C5	C4	H10	111.462
H8	C4	H10	107.504	H9	C5	H11	109.377

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.164
2	C	-0.554
3	C	0.458
4	C	-0.281
5	C	-0.444
6	O	-0.614
7	H	0.454
8	H	0.297
9	H	0.236
10	H	0.229
11	H	0.208
12	H	0.175

	x	y	z	Total
	1.381	2.779	0.298	3.117
CHELPG
AIM
ESP

	x	y	z
x	12.590	0.948	0.034
y	0.948	10.923	-0.081
z	0.034	-0.081	8.095

<r²>	188.119
(<r²>)^1/2	13.716

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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