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	hartrees
Energy at 0K	-629.348039
Energy at 298.15K	-629.355451
HF Energy	-629.348039
Nuclear repulsion energy	292.103833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3719	63.21
2	A	3234	3080	10.47
3	A	3173	3022	10.35
4	A	3113	2965	38.72
5	A	3097	2951	10.96
6	A	3037	2893	52.53
7	A	1723	1642	170.87
8	A	1517	1445	0.47
9	A	1495	1424	4.58
10	A	1396	1330	12.80
11	A	1351	1287	17.07
12	A	1315	1252	17.11
13	A	1287	1226	36.67
14	A	1210	1153	11.75
15	A	1169	1114	3.13
16	A	1162	1107	192.91
17	A	1057	1006	15.38
18	A	1019	971	13.45
19	A	943	898	12.65
20	A	885	843	1.63
21	A	743	707	52.16
22	A	714	681	4.97
23	A	703	670	13.15
24	A	637	606	5.80
25	A	534	509	7.03
26	A	481	458	3.25
27	A	371	353	9.29
28	A	331	315	95.60
29	A	262	249	13.84
30	A	170	162	2.55

Atom	x (Å)	y (Å)	z (Å)
S1	0.070	-1.265	-0.110
C2	-0.855	0.242	0.020
C3	-0.128	1.365	0.031
C4	1.347	1.124	-0.172
C5	1.606	-0.330	0.256
O6	-2.197	0.079	0.075
H7	-0.564	2.357	0.090
H8	1.972	1.802	0.419
H9	1.783	-0.387	1.333
H10	1.621	1.265	-1.227
H11	2.444	-0.790	-0.270
H12	-2.622	0.941	0.007

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7723	2.6410	2.7095	1.8346	2.6423	3.6818	3.6472	2.4053	3.1707	2.4260	3.4823
C2	1.7723		1.3379	2.3798	2.5368	1.3538	2.1358	3.2533	3.0128	2.9544	3.4683	1.9006
C3	2.6410	1.3379		1.5084	2.4349	2.4369	1.0848	2.1799	2.9013	2.1564	3.3691	2.5296
C4	2.7095	2.3798	1.5084		1.5372	3.7038	2.2893	1.0948	2.1765	1.0995	2.2085	3.9772
C5	1.8346	2.5368	2.4349	1.5372		3.8294	3.4572	2.1693	1.0933	2.1778	1.0913	4.4214
O6	2.6423	1.3538	2.4369	3.7038	3.8294		2.8026	4.5247	4.2006	4.2047	4.7347	0.9634
H7	3.6818	2.1358	1.0848	2.2893	3.4572	2.8026		2.6169	3.8185	2.7748	4.3682	2.4986
H8	3.6472	3.2533	2.1799	1.0948	2.1693	4.5247	2.6169		2.3798	1.7666	2.7235	4.6918
H9	2.4053	3.0128	2.9013	2.1765	1.0933	4.2006	3.8185	2.3798		3.0513	1.7802	4.7880
H10	3.1707	2.9544	2.1564	1.0995	2.1778	4.2047	2.7748	1.7666	3.0513		2.4122	4.4300
H11	2.4260	3.4683	3.3691	2.2085	1.0913	4.7347	4.3682	2.7235	1.7802	2.4122		5.3606
H12	3.4823	1.9006	2.5296	3.9772	4.4214	0.9634	2.4986	4.6918	4.7880	4.4300	5.3606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.526	S1	C2	O6	114.731
S1	C5	C4	106.616	S1	C5	H9	107.772
S1	C5	H11	109.385	C2	S1	C5	89.370
C2	C3	C4	113.323	C2	C3	H7	123.330
C2	O6	H12	109.048	C3	C2	O6	129.736
C3	C4	C5	106.155	C3	C4	H8	112.763
C3	C4	H10	110.575	C4	C3	H7	123.133
C4	C5	H9	110.525	C4	C5	H11	113.227
C5	C4	H8	109.871	C5	C4	H10	110.260
H8	C4	H10	107.241	H9	C5	H11	109.148

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-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	0.191
2	C	-0.059
3	C	-0.083
4	C	-0.320
5	C	-0.482
6	O	-0.479
7	H	0.144
8	H	0.162
9	H	0.202
10	H	0.170
11	H	0.188
12	H	0.366

	x	y	z	Total
	0.894	2.545	0.083	2.699
CHELPG
AIM
ESP

	x	y	z
x	10.759	0.556	0.001
y	0.556	11.251	0.107
z	0.001	0.107	7.474

<r²>	180.210
(<r²>)^1/2	13.424

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-2-ol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)