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	hartrees
Energy at 0K	-52.131055
Energy at 298.15K	-52.138311
Nuclear repulsion energy	120.773508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3596	23.16
2	A	3279	3139	12.68
3	A	3229	3091	2.60
4	A	3156	3022	17.00
5	A	3120	2987	61.07
6	A	3076	2945	21.98
7	A	1663	1592	12.69
8	A	1469	1406	10.20
9	A	1378	1320	4.59
10	A	1351	1294	5.09
11	A	1314	1258	14.58
12	A	1270	1216	55.95
13	A	1224	1172	38.33
14	A	1168	1118	27.50
15	A	1117	1070	0.86
16	A	1053	1009	95.17
17	A	1035	991	4.52
18	A	944	904	5.34
19	A	941	901	27.45
20	A	889	851	48.92
21	A	801	767	32.89
22	A	746	715	31.67
23	A	704	674	74.39
24	A	626	599	14.22
25	A	534	511	1.50
26	A	412	395	10.83
27	A	363	348	8.34
28	A	348	333	78.67
29	A	281	269	155.92
30	A	130	125	2.01

Atom	x (Å)	y (Å)	z (Å)
S1	-0.530	-1.270	0.217
C2	0.958	-0.072	0.426
C3	0.353	1.342	0.538
C4	-0.962	1.351	-0.233
C5	-1.522	0.126	-0.439
O6	1.819	-0.076	-0.728
H7	1.492	-0.397	1.333
H8	1.084	2.056	0.130
H9	-1.427	2.281	-0.563
H10	-2.462	-0.102	-0.936
H11	0.175	1.598	1.597
H12	2.102	-0.983	-0.965

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.9213	2.7762	2.6949	1.8341	2.7994	2.4694	3.6984	3.7451	2.5357	3.2600	2.8991
C2	1.9213		1.5421	2.4789	2.6331	1.4396	1.1017	2.1526	3.4934	3.6815	2.1851	2.0180
C3	2.7762	1.5421		1.5247	2.4390	2.3998	2.2252	1.1005	2.2947	3.4913	1.1042	3.2745
C4	2.6949	2.4789	1.5247		1.3627	3.1640	3.3957	2.1943	1.0908	2.2044	2.1688	3.9206
C5	1.8341	2.6331	2.4390	1.3627		3.3586	3.5350	3.2922	2.1605	1.0885	3.0317	3.8256
O6	2.7994	1.4396	2.3998	3.1640	3.3586		2.1110	2.4121	4.0143	4.2862	3.3028	0.9800
H7	2.4694	1.1017	2.2252	3.3957	3.5350	2.1110		2.7621	4.3919	4.5691	2.4048	2.4482
H8	3.6984	2.1526	1.1005	2.1943	3.2922	2.4121	2.7621		2.6151	4.2865	1.7863	3.3868
H9	3.7451	3.4934	2.2947	1.0908	2.1605	4.0143	4.3919	2.6151		2.6249	2.7754	4.8239
H10	2.5357	3.6815	3.4913	2.2044	1.0885	4.2862	4.5691	4.2865	2.6249		4.0332	4.6485
H11	3.2600	2.1851	1.1042	2.1688	3.0317	3.3028	2.4048	1.7863	2.7754	4.0332		4.1156
H12	2.8991	2.0180	3.2745	3.9206	3.8256	0.9800	2.4482	3.3868	4.8239	4.6485	4.1156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.045	S1	C2	O6	112.006
S1	C2	H7	106.363	S1	C5	C4	114.106
S1	C5	H10	118.110	C2	S1	C5	89.010
C2	C3	C4	107.863	C2	C3	H8	107.928
C2	C3	H11	110.227	C2	O6	H12	111.613
C3	C2	O6	107.141	C3	C2	H7	113.585
C3	C4	C5	115.165	C3	C4	H9	121.765
C4	C3	H8	112.408	C4	C3	H11	110.152
C4	C5	H10	127.784	C5	C4	H9	123.043
O6	C2	H7	111.644	H8	C3	H11	108.237

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

using model chemistry: B1B95/CEP-31G

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	0.149
2	C	-0.433
3	C	-0.140
4	C	-0.165
5	C	-0.492
6	O	-0.394
7	H	0.220
8	H	0.174
9	H	0.282
10	H	0.290
11	H	0.157
12	H	0.354

	x	y	z	Total
	0.202	0.485	0.765	0.928
CHELPG
AIM
ESP

	x	y	z
x	9.184	0.421	0.844
y	0.421	10.557	-0.163
z	0.844	-0.163	5.790

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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