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	hartrees
Energy at 0K	-629.530194
Energy at 298.15K	-629.537501
HF Energy	-629.530194
Nuclear repulsion energy	293.539634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3667	36.01
2	A	3226	3115	4.84
3	A	3192	3082	1.61
4	A	3081	2974	8.14
5	A	3058	2952	40.96
6	A	3019	2914	16.24
7	A	1646	1589	12.16
8	A	1466	1416	4.94
9	A	1394	1346	3.29
10	A	1346	1299	2.49
11	A	1327	1281	17.43
12	A	1284	1240	75.91
13	A	1228	1185	24.87
14	A	1181	1140	20.41
15	A	1129	1090	1.24
16	A	1053	1016	73.06
17	A	1005	971	14.31
18	A	936	904	38.29
19	A	927	895	0.33
20	A	872	842	31.41
21	A	818	789	20.37
22	A	755	729	28.02
23	A	682	658	46.19
24	A	639	617	12.59
25	A	549	530	1.46
26	A	425	410	5.67
27	A	379	366	6.43
28	A	360	347	27.89
29	A	254	245	138.66
30	A	130	125	1.76

Atom	x (Å)	y (Å)	z (Å)
S1	-0.256	-1.292	-0.030
C2	0.866	0.165	0.379
C3	0.098	1.424	-0.046
C4	-1.372	1.096	-0.015
C5	-1.661	-0.203	-0.048
O6	2.110	0.128	-0.266
H7	0.991	0.148	1.466
H8	0.409	1.684	-1.064
H9	-2.129	1.870	-0.036
H10	-2.650	-0.638	-0.087
H11	0.361	2.264	0.599
H12	2.658	-0.570	0.106

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8836	2.7388	2.6354	1.7775	2.7690	2.4220	3.2196	3.6743	2.4824	3.6637	3.0052
C2	1.8836		1.5349	2.4558	2.5893	1.4011	1.0945	2.1443	3.4707	3.6367	2.1705	1.9561
C3	2.7388	1.5349		1.5065	2.3964	2.4033	2.1707	1.0962	2.2704	3.4359	1.0917	3.2490
C4	2.6354	2.4558	1.5065		1.3311	3.6225	2.9457	2.1494	1.0824	2.1549	2.1792	4.3627
C5	1.7775	2.5893	2.3964	1.3311		3.7916	3.0741	2.9800	2.1250	1.0810	3.2556	4.3376
O6	2.7690	1.4011	2.4033	3.6225	3.7916		2.0615	2.4393	4.5878	4.8243	2.8930	0.9625
H7	2.4220	1.0945	2.1707	2.9457	3.0741	2.0615		3.0166	3.8669	4.0361	2.3720	2.2681
H8	3.2196	2.1443	1.0962	2.1494	2.9800	2.4393	3.0166		2.7443	3.9628	1.7628	3.3924
H9	3.6743	3.4707	2.2704	1.0824	2.1250	4.5878	3.8669	2.7443		2.5619	2.5998	5.3745
H10	2.4824	3.6367	3.4359	2.1549	1.0810	4.8243	4.0361	3.9628	2.5619		4.2384	5.3122
H11	3.6637	2.1705	1.0917	2.1792	3.2556	2.8930	2.3720	1.7628	2.5998	4.2384		3.6816
H12	3.0052	1.9561	3.2490	4.3627	4.3376	0.9625	2.2681	3.3924	5.3745	5.3122	3.6816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.035	S1	C2	O6	114.110
S1	C2	H7	105.762	S1	C5	C4	115.191
S1	C5	H10	118.514	C2	S1	C5	89.976
C2	C3	C4	107.691	C2	C3	H8	108.007
C2	C3	H11	110.311	C2	O6	H12	110.326
C3	C2	O6	109.801	C3	C2	H7	110.160
C3	C4	C5	115.096	C3	C4	H9	121.696
C4	C3	H8	110.344	C4	C3	H11	113.039
C4	C5	H10	126.294	C5	C4	H9	123.071
O6	C2	H7	110.793	H8	C3	H11	107.352

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

using model chemistry: B3LYP/TZVP

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	-0.009
2	C	-0.148
3	C	-0.172
4	C	-0.181
5	C	-0.161
6	O	-0.332
7	H	0.157
8	H	0.142
9	H	0.137
10	H	0.167
11	H	0.130
12	H	0.270

	x	y	z	Total
	0.122	0.340	0.621	0.718
CHELPG
AIM
ESP

	x	y	z
x	10.283	0.177	0.654
y	0.177	11.505	-0.004
z	0.654	-0.004	7.516

<r²>	171.195
(<r²>)^1/2	13.084

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

using model chemistry: B3LYP/TZVP

States and conformations

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