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	hartrees
Energy at 0K	-629.385182
Energy at 298.15K	-629.392340
HF Energy	-629.385182
Nuclear repulsion energy	292.829862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3673	24.26
2	A	3174	3128	7.87
3	A	3143	3098	2.39
4	A	3036	2992	10.48
5	A	2999	2956	53.12
6	A	2966	2923	18.27
7	A	1600	1577	14.33
8	A	1434	1413	4.51
9	A	1364	1344	3.32
10	A	1310	1291	2.06
11	A	1294	1275	20.60
12	A	1255	1237	70.08
13	A	1198	1181	19.77
14	A	1154	1137	17.65
15	A	1103	1087	1.20
16	A	1018	1003	76.68
17	A	983	969	9.94
18	A	914	901	37.62
19	A	879	867	0.43
20	A	848	836	36.27
21	A	801	789	22.88
22	A	738	727	28.67
23	A	653	644	41.11
24	A	622	613	17.82
25	A	527	519	2.25
26	A	415	409	5.93
27	A	368	363	7.08
28	A	352	347	29.13
29	A	244	240	135.02
30	A	127	126	2.15

Atom	x (Å)	y (Å)	z (Å)
S1	-0.443	-1.264	0.213
C2	0.950	-0.012	0.413
C3	0.259	1.355	0.500
C4	-1.051	1.262	-0.235
C5	-1.505	0.018	-0.417
O6	1.822	0.007	-0.703
H7	1.482	-0.283	1.333
H8	0.932	2.113	0.083
H9	-1.594	2.147	-0.555
H10	-2.439	-0.272	-0.886
H11	0.082	1.613	1.555
H12	2.126	-0.897	-0.865

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8836	2.7266	2.6361	1.7793	2.7542	2.4335	3.6483	3.6801	2.4847	3.2171	2.8100
C2	1.8836		1.5339	2.4588	2.5913	1.4167	1.0971	2.1502	3.4735	3.6383	2.1668	1.9496
C3	2.7266	1.5339		1.5052	2.3959	2.3891	2.2073	1.0959	2.2743	3.4419	1.1005	3.2284
C4	2.6361	2.4588	1.5052		1.3366	3.1702	3.3557	2.1815	1.0860	2.1684	2.1475	3.8928
C5	1.7793	2.5913	2.3959	1.3366		3.3396	3.4744	3.2525	2.1350	1.0846	2.9915	3.7713
O6	2.7542	1.4167	2.3891	3.1702	3.3396		2.0851	2.4176	4.0337	4.2740	3.2718	0.9678
H7	2.4335	1.0971	2.2073	3.3557	3.4744	2.0851		2.7578	4.3503	4.5050	2.3663	2.3720
H8	3.6483	2.1502	1.0959	2.1815	3.2525	2.4176	2.7578		2.6057	4.2414	1.7722	3.3743
H9	3.6801	3.4735	2.2743	1.0860	2.1350	4.0337	4.3503	2.6057		2.5830	2.7469	4.8168
H10	2.4847	3.6383	3.4419	2.1684	1.0846	4.2740	4.5050	4.2414	2.5830		3.9831	4.6074
H11	3.2171	2.1668	1.1005	2.1475	2.9915	3.2718	2.3663	1.7722	2.7469	3.9831		4.0415
H12	2.8100	1.9496	3.2284	3.8928	3.7713	0.9678	2.3720	3.3743	4.8168	4.6074	4.0415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.389	S1	C2	O6	112.365
S1	C2	H7	106.453	S1	C5	C4	114.817
S1	C5	H10	118.327	C2	S1	C5	90.008
C2	C3	C4	108.002	C2	C3	H8	108.547
C2	C3	H11	109.574	C2	O6	H12	108.219
C3	C2	O6	108.066	C3	C2	H7	113.011
C3	C4	C5	114.807	C3	C4	H9	121.896
C4	C3	H8	113.059	C4	C3	H11	110.039
C4	C5	H10	126.850	C5	C4	H9	123.258
O6	C2	H7	111.460	H8	C3	H11	107.579

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

using model chemistry: B97D3/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	-0.027
2	C	-0.154
3	C	-0.121
4	C	-0.179
5	C	-0.141
6	O	-0.306
7	H	0.144
8	H	0.127
9	H	0.120
10	H	0.153
11	H	0.118
12	H	0.266

	x	y	z	Total
	0.256	0.327	0.608	0.737
CHELPG
AIM
ESP

	x	y	z
x	10.620	0.160	0.678
y	0.160	11.782	-0.042
z	0.678	-0.042	7.721

<r²>	171.564
(<r²>)^1/2	13.098

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

using model chemistry: B97D3/TZVP

States and conformations

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