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	hartrees
Energy at 0K	-627.181683
Energy at 298.15K	-627.188901
Nuclear repulsion energy	296.053473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3651	35.06
2	A	3168	3133	1.41
3	A	3142	3107	0.45
4	A	3028	2994	2.53
5	A	2979	2946	31.88
6	A	2959	2926	6.40
7	A	1621	1603	13.39
8	A	1361	1345	10.51
9	A	1326	1311	11.06
10	A	1286	1272	1.22
11	A	1247	1233	14.86
12	A	1215	1202	60.27
13	A	1174	1161	68.61
14	A	1120	1108	17.79
15	A	1055	1043	15.85
16	A	1042	1030	54.21
17	A	992	980	7.28
18	A	930	919	11.54
19	A	866	856	22.96
20	A	859	849	5.26
21	A	802	793	24.26
22	A	769	760	22.02
23	A	655	647	17.51
24	A	633	626	41.88
25	A	549	543	0.65
26	A	422	417	7.73
27	A	373	369	12.84
28	A	351	347	24.67
29	A	244	241	119.87
30	A	140	138	0.98

Atom	x (Å)	y (Å)	z (Å)
S1	-0.430	-1.246	0.221
C2	0.937	-0.016	0.411
C3	0.266	1.339	0.502
C4	-1.027	1.258	-0.231
C5	-1.480	0.010	-0.416
O6	1.767	0.003	-0.713
H7	1.492	-0.293	1.332
H8	0.964	2.089	0.077
H9	-1.579	2.149	-0.561
H10	-2.423	-0.284	-0.896
H11	0.092	1.613	1.566
H12	2.021	-0.913	-0.935

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8487	2.6919	2.6130	1.7567	2.6949	2.4161	3.6174	3.6677	2.4789	3.2021	2.7296
C2	1.8487		1.5154	2.4278	2.5554	1.3975	1.1111	2.1318	3.4583	3.6155	2.1684	1.9462
C3	2.6919	1.5154		1.4891	2.3791	2.3487	2.2044	1.1087	2.2775	3.4382	1.1120	3.1963
C4	2.6130	2.4278	1.4891		1.3400	3.1010	3.3466	2.1797	1.0984	2.1831	2.1469	3.8075
C5	1.7567	2.5554	2.3791	1.3400		3.2616	3.4622	3.2466	2.1457	1.0979	2.9950	3.6577
O6	2.6949	1.3975	2.3487	3.1010	3.2616		2.0855	2.3713	3.9777	4.2044	3.2545	0.9764
H7	2.4161	1.1111	2.2044	3.3466	3.4622	2.0855		2.7444	4.3564	4.5051	2.3767	2.4087
H8	3.6174	2.1318	1.1087	2.1797	3.2466	2.3713	2.7444		2.6219	4.2485	1.7891	3.3403
H9	3.6677	3.4583	2.2775	1.0984	2.1457	3.9777	4.3564	2.6219		2.5967	2.7568	4.7403
H10	2.4789	3.6155	3.4382	2.1831	1.0979	4.2044	4.5051	4.2485	2.5967		3.9981	4.4881
H11	3.2021	2.1684	1.1120	2.1469	2.9950	3.2545	2.3767	1.7891	2.7568	3.9981		4.0437
H12	2.7296	1.9462	3.1963	3.8075	3.6577	0.9764	2.4087	3.3403	4.7403	4.4881	4.0437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.871	S1	C2	O6	111.471
S1	C2	H7	106.772	S1	C5	C4	114.413
S1	C5	H10	118.716	C2	S1	C5	90.231
C2	C3	C4	107.816	C2	C3	H8	107.653
C2	C3	H11	110.298	C2	O6	H12	108.842
C3	C2	O6	107.407	C3	C2	H7	113.238
C3	C4	C5	114.378	C3	C4	H9	122.617
C4	C3	H8	113.276	C4	C3	H11	110.419
C4	C5	H10	126.861	C5	C4	H9	122.971
O6	C2	H7	111.967	H8	C3	H11	107.346

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

using model chemistry: LSDA/aug-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	0.194
2	C	0.522
3	C	0.540
4	C	0.733
5	C	0.008
6	O	-0.394
7	H	-0.307
8	H	-0.226
9	H	-0.439
10	H	-0.511
11	H	-0.240
12	H	0.118

	x	y	z	Total
	0.174	0.387	0.499	0.655
CHELPG
AIM
ESP

	x	y	z
x	11.608	0.008	0.500
y	0.008	12.726	-0.006
z	0.500	-0.006	9.215

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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