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	hartrees
Energy at 0K	-627.434638
Energy at 298.15K	-627.442341
HF Energy	-627.434638
Nuclear repulsion energy	296.824161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4156	3759	72.98
2	A	3374	3052	7.46
3	A	3335	3017	3.00
4	A	3227	2919	16.63
5	A	3219	2912	41.12
6	A	3163	2861	24.62
7	A	1791	1620	9.08
8	A	1594	1441	3.01
9	A	1514	1370	6.54
10	A	1476	1335	3.74
11	A	1448	1310	27.26
12	A	1405	1271	82.35
13	A	1340	1212	46.88
14	A	1291	1168	16.23
15	A	1215	1099	2.50
16	A	1178	1066	60.26
17	A	1091	987	30.96
18	A	1059	958	1.00
19	A	1012	915	32.62
20	A	945	855	17.04
21	A	886	802	15.78
22	A	824	745	27.41
23	A	762	689	47.45
24	A	705	638	7.05
25	A	613	554	1.31
26	A	461	417	5.49
27	A	410	371	4.42
28	A	387	350	14.41
29	A	270	244	134.47
30	A	139	125	1.40

Atom	x (Å)	y (Å)	z (Å)
S1	-0.347	-1.260	0.219
C2	0.938	0.035	0.405
C3	0.180	1.360	0.490
C4	-1.127	1.177	-0.234
C5	-1.495	-0.071	-0.410
O6	1.791	0.093	-0.694
H7	1.493	-0.180	1.306
H8	0.793	2.141	0.058
H9	-1.720	2.013	-0.550
H10	-2.400	-0.409	-0.870
H11	-0.007	1.620	1.527
H12	2.093	-0.768	-0.924

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8337	2.6868	2.5986	1.7684	2.6895	2.3952	3.5904	3.6319	2.4754	3.1813	2.7384
C2	1.8337		1.5291	2.4440	2.5674	1.3919	1.0807	2.1388	3.4477	3.6006	2.1595	1.9348
C3	2.6868	1.5291		1.5049	2.3798	2.3669	2.1827	1.0819	2.2619	3.4114	1.0858	3.1916
C4	2.5986	2.4440	1.5049		1.3130	3.1465	3.3283	2.1678	1.0728	2.1311	2.1335	3.8240
C5	1.7684	2.5674	2.3798	1.3130		3.3019	3.4477	3.2163	2.1010	1.0705	2.9708	3.6902
O6	2.6895	1.3919	2.3669	3.1465	3.3019		2.0398	2.3990	4.0045	4.2249	3.2397	0.9406
H7	2.3952	1.0807	2.1827	3.3283	3.4477	2.0398		2.7261	4.3104	4.4667	2.3531	2.3827
H8	3.5904	2.1388	1.0819	2.1678	3.2163	2.3990	2.7261		2.5886	4.1903	1.7521	3.3337
H9	3.6319	3.4477	2.2619	1.0728	2.1010	4.0045	4.3104	2.5886		2.5359	2.7211	4.7339
H10	2.4754	3.6006	3.4114	2.1311	1.0705	4.2249	4.4667	4.1903	2.5359		3.9486	4.5075
H11	3.1813	2.1595	1.0858	2.1335	2.9708	3.2397	2.3531	1.7521	2.7211	3.9486		4.0145
H12	2.7384	1.9348	3.1916	3.8240	3.6902	0.9406	2.3827	3.3337	4.7339	4.5075	4.0145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.713	S1	C2	O6	112.261
S1	C2	H7	107.730	S1	C5	C4	114.176
S1	C5	H10	119.333	C2	S1	C5	90.901
C2	C3	C4	107.328	C2	C3	H8	108.793
C2	C3	H11	110.195	C2	O6	H12	110.603
C3	C2	O6	108.168	C3	C2	H7	112.378
C3	C4	C5	115.073	C3	C4	H9	121.784
C4	C3	H8	112.844	C4	C3	H11	109.825
C4	C5	H10	126.485	C5	C4	H9	123.116
O6	C2	H7	110.546	H8	C3	H11	107.850

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.669
2	C	0.569
3	C	-1.171
4	C	-0.206
5	C	-0.584
6	O	-0.535
7	H	0.631
8	H	0.263
9	H	0.625
10	H	0.740
11	H	0.314
12	H	0.024

	x	y	z	Total
	-0.073	0.577	0.514	0.776
CHELPG
AIM
ESP

	x	y	z
x	10.077	0.091	0.434
y	0.091	11.525	0.053
z	0.434	0.053	8.233

<r²>	167.985
(<r²>)^1/2	12.961

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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