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	hartrees
Energy at 0K	-629.348031
Energy at 298.15K	-629.355427
HF Energy	-629.348031
Nuclear repulsion energy	294.938854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3722	45.75
2	A	3275	3119	5.48
3	A	3238	3084	1.99
4	A	3136	2988	6.89
5	A	3096	2949	38.69
6	A	3061	2916	15.96
7	A	1688	1608	12.01
8	A	1476	1406	6.54
9	A	1399	1332	4.15
10	A	1363	1298	5.32
11	A	1337	1274	27.06
12	A	1293	1232	58.66
13	A	1243	1184	51.97
14	A	1199	1142	20.38
15	A	1129	1075	2.08
16	A	1090	1038	74.84
17	A	1022	973	13.03
18	A	953	907	31.34
19	A	943	898	0.48
20	A	895	852	24.85
21	A	831	791	22.91
22	A	783	746	28.10
23	A	692	659	47.81
24	A	662	631	16.35
25	A	573	546	0.93
26	A	431	411	6.11
27	A	385	367	5.60
28	A	363	346	19.16
29	A	249	237	152.91
30	A	136	130	1.97

Atom	x (Å)	y (Å)	z (Å)
S1	-0.390	-1.261	0.215
C2	0.940	0.010	0.410
C3	0.217	1.357	0.501
C4	-1.088	1.222	-0.238
C5	-1.500	-0.034	-0.409
O6	1.796	0.056	-0.706
H7	1.498	-0.237	1.319
H8	0.871	2.130	0.086
H9	-1.659	2.082	-0.567
H10	-2.421	-0.351	-0.884
H11	0.025	1.608	1.552
H12	2.142	-0.825	-0.882

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8503	2.7029	2.6189	1.7692	2.7136	2.4156	3.6204	3.6609	2.4824	3.1926	2.7943
C2	1.8503		1.5314	2.4500	2.5749	1.4069	1.0951	2.1455	3.4647	3.6196	2.1672	1.9521
C3	2.7029	1.5314		1.5062	2.3902	2.3750	2.2023	1.0942	2.2773	3.4342	1.0980	3.2215
C4	2.6189	2.4500	1.5062		1.3325	3.1458	3.3529	2.1839	1.0837	2.1601	2.1433	3.8781
C5	1.7692	2.5749	2.3902	1.3325		3.3111	3.4673	3.2483	2.1280	1.0831	2.9783	3.7576
O6	2.7136	1.4069	2.3750	3.1458	3.3111		2.0676	2.4046	4.0076	4.2402	3.2627	0.9627
H7	2.4156	1.0951	2.2023	3.3529	3.4673	2.0676		2.7410	4.3477	4.4976	2.3724	2.3675
H8	3.6204	2.1455	1.0942	2.1839	3.2483	2.4046	2.7410		2.6134	4.2346	1.7717	3.3588
H9	3.6609	3.4647	2.2773	1.0837	2.1280	4.0076	4.3477	2.6134		2.5693	2.7479	4.7958
H10	2.4824	3.6196	3.4342	2.1601	1.0831	4.2402	4.4976	4.2346	2.5693		3.9692	4.5878
H11	3.1926	2.1672	1.0980	2.1433	2.9783	3.2627	2.3724	1.7717	2.7479	3.9692		4.0408
H12	2.7943	1.9521	3.2215	3.8781	3.7576	0.9627	2.3675	3.3588	4.7958	4.5878	4.0408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.732	S1	C2	O6	112.120
S1	C2	H7	107.401	S1	C5	C4	114.466
S1	C5	H10	119.026	C2	S1	C5	90.667
C2	C3	C4	107.522	C2	C3	H8	108.450
C2	C3	H11	109.927	C2	O6	H12	109.504
C3	C2	O6	107.789	C3	C2	H7	112.908
C3	C4	C5	114.569	C3	C4	H9	122.273
C4	C3	H8	113.292	C4	C3	H11	109.781
C4	C5	H10	126.508	C5	C4	H9	123.118
O6	C2	H7	110.842	H8	C3	H11	107.842

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-ol)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.050
2	C	-0.098
3	C	-0.351
4	C	-0.047
5	C	-0.218
6	O	-0.483
7	H	0.171
8	H	0.190
9	H	0.164
10	H	0.186
11	H	0.177
12	H	0.358

	x	y	z
x	10.034	0.189	0.455
y	0.189	11.504	0.059
z	0.455	0.059	8.085

<r²>	169.377
(<r²>)^1/2	13.014

All results from a given calculation for C4H6OS (2,3-dihydrothiophene-2-ol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-ol)