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	hartrees
Energy at 0K	-629.347046
Energy at 298.15K	-629.354295
HF Energy	-629.347046
Nuclear repulsion energy	288.802470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3925	3739	74.02
2	A	3285	3129	6.31
3	A	3180	3029	8.55
4	A	3106	2959	38.54
5	A	3089	2943	7.71
6	A	3041	2897	45.77
7	A	1760	1676	56.33
8	A	1505	1433	4.56
9	A	1483	1413	3.73
10	A	1398	1332	132.61
11	A	1332	1269	15.46
12	A	1307	1245	46.85
13	A	1257	1198	2.03
14	A	1203	1146	3.67
15	A	1185	1129	101.96
16	A	1160	1105	15.59
17	A	1026	978	2.66
18	A	1009	961	1.70
19	A	929	885	23.38
20	A	845	805	33.96
21	A	828	789	0.71
22	A	809	771	36.69
23	A	705	672	2.53
24	A	554	527	3.18
25	A	512	488	2.37
26	A	455	434	11.50
27	A	388	369	6.20
28	A	260	248	52.77
29	A	229	218	72.01
30	A	167	159	3.72

Atom	x (Å)	y (Å)	z (Å)
S1	-1.552	-0.547	-0.079
C2	0.117	-1.123	0.071
C3	1.028	-0.150	0.016
C4	0.478	1.238	-0.206
C5	-0.990	1.176	0.227
O6	2.374	-0.384	0.014
H7	0.326	-2.180	0.163
H8	1.018	2.002	0.367
H9	-1.628	1.870	-0.320
H10	0.572	1.496	-1.270
H11	-1.079	1.373	1.298
H12	2.839	0.418	0.267

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7716	2.6128	2.7066	1.8380	3.9305	2.5001	3.6477	2.4308	3.1789	2.4098	4.5093
C2	1.7716		1.3342	2.4039	2.5555	2.3757	1.0817	3.2657	3.4865	2.9769	3.0272	3.1343
C3	2.6128	1.3342		1.5094	2.4242	1.3655	2.1528	2.1810	3.3548	2.1380	2.8997	1.9142
C4	2.7066	2.4039	1.5094		1.5319	2.5042	3.4408	1.0973	2.2026	1.0992	2.1697	2.5431
C5	1.8380	2.5555	2.4242	1.5319		3.7138	3.6049	2.1760	1.0907	2.1870	1.0934	3.9031
O6	3.9305	2.3757	1.3655	2.5042	3.7138		2.7280	2.7670	4.6055	2.9031	4.0818	0.9614
H7	2.5001	1.0817	2.1528	3.4408	3.6049	2.7280		4.2439	4.5229	3.9527	3.9857	3.6163
H8	3.6477	3.2657	2.1810	1.0973	2.1760	2.7670	4.2439		2.7376	1.7711	2.3798	2.4151
H9	2.4308	3.4865	3.3548	2.2026	1.0907	4.6055	4.5229	2.7376		2.4257	1.7805	4.7339
H10	3.1789	2.9769	2.1380	1.0992	2.1870	2.9031	3.9527	1.7711	2.4257		3.0562	2.9434
H11	2.4098	3.0272	2.8997	2.1697	1.0934	4.0818	3.9857	2.3798	1.7805	3.0562		4.1625
H12	4.5093	3.1343	1.9142	2.5431	3.9031	0.9614	3.6163	2.4151	4.7339	2.9434	4.1625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.806	S1	C2	H7	120.449
S1	C5	C4	106.515	S1	C5	H9	109.540
S1	C5	H11	107.872	C2	S1	C5	90.124
C2	C3	C4	115.287	C2	C3	O6	123.280
C3	C2	H7	125.712	C3	C4	C5	105.703
C3	C4	H8	112.621	C3	C4	H10	109.075
C3	O6	H12	109.471	C4	C3	C5	37.469
C4	C5	H9	113.176	C4	C5	H11	110.363
C5	C4	H8	110.629	C5	C4	H10	111.387
H8	C4	H10	107.472	H9	C5	H11	109.215

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)

using model chemistry: wB97X-D/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	-0.012
2	C	-0.048
3	C	-0.038
4	C	-0.182
5	C	-0.487
6	O	-0.510
7	H	0.189
8	H	0.153
9	H	0.191
10	H	0.188
11	H	0.201
12	H	0.355

	x	y	z	Total
	1.317	2.949	0.532	3.273
CHELPG
AIM
ESP

	x	y	z
x	11.676	1.077	0.043
y	1.077	10.242	-0.092
z	0.043	-0.092	7.488

<r²>	189.416
(<r²>)^1/2	13.763

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)