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	hartrees
Energy at 0K	-52.223166
Energy at 298.15K	-52.230272
Nuclear repulsion energy	120.198947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3688	43.36
2	A	3193	3057	15.81
3	A	3138	3004	14.65
4	A	3118	2984	21.25
5	A	3085	2953	37.45
6	A	3072	2941	49.56
7	A	1767	1691	109.62
8	A	1491	1427	2.85
9	A	1485	1421	7.44
10	A	1428	1367	10.62
11	A	1298	1242	44.28
12	A	1267	1213	65.75
13	A	1225	1172	6.54
14	A	1168	1118	163.06
15	A	1129	1080	0.00
16	A	1113	1065	6.85
17	A	1029	985	11.27
18	A	951	911	0.51
19	A	897	858	0.77
20	A	884	847	0.65
21	A	792	758	6.92
22	A	774	741	67.22
23	A	731	700	0.81
24	A	597	572	1.43
25	A	466	446	0.40
26	A	459	440	0.63
27	A	407	389	116.35
28	A	374	358	13.36
29	A	217	208	4.58
30	A	63	60	3.81

Atom	x (Å)	y (Å)	z (Å)
S1	1.553	-0.524	0.000
C2	-0.158	-1.192	0.000
C3	-1.063	0.020	-0.000
C4	-0.475	1.250	-0.000
C5	1.035	1.254	0.000
O6	-2.398	-0.279	-0.000
H7	-0.338	-1.811	-0.893
H8	-1.035	2.191	-0.000
H9	1.450	1.751	0.892
H10	-0.338	-1.811	0.893
H11	1.450	1.752	-0.892
H12	-2.898	0.552	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8370	2.6720	2.6950	1.8515	3.9588	2.4564	3.7510	2.4460	2.4564	2.4460	4.5797
C2	1.8370		1.5125	2.4630	2.7212	2.4189	1.1016	3.4950	3.4705	1.1016	3.4708	3.2482
C3	2.6720	1.5125		1.3636	2.4338	1.3681	2.1622	2.1714	3.1794	2.1621	3.1795	1.9110
C4	2.6950	2.4630	1.3636		1.5104	2.4568	3.1922	1.0946	2.1804	3.1920	2.1804	2.5218
C5	1.8515	2.7212	2.4338	1.5104		3.7596	3.4754	2.2724	1.1025	3.4752	1.1025	3.9956
O6	3.9588	2.4189	1.3681	2.4568	3.7596		2.7176	2.8213	4.4414	2.7177	4.4415	0.9699
H7	2.4564	1.1016	2.1622	3.1922	3.4754	2.7176		4.1595	4.3678	1.7861	3.9867	3.5961
H8	3.7510	3.4950	2.1714	1.0946	2.2724	2.8213	4.1595		2.6767	4.1593	2.6767	2.4820
H9	2.4460	3.4705	3.1794	2.1804	1.1025	4.4414	4.3678	2.6767		3.9861	1.7839	4.5984
H10	2.4564	1.1016	2.1621	3.1920	3.4752	2.7177	1.7861	4.1593	3.9861		4.3678	3.5964
H11	2.4460	3.4708	3.1795	2.1804	1.1025	4.4415	3.9867	2.6767	1.7839	4.3678		4.5982
H12	4.5797	3.2482	1.9110	2.5218	3.9956	0.9699	3.5961	2.4820	4.5984	3.5964	4.5982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.417	S1	C2	H7	110.927
S1	C2	H10	110.930	S1	C5	C4	106.128
S1	C5	H9	109.149	S1	C5	H11	109.145
C2	S1	C5	95.078	C2	C3	C4	117.728
C2	C3	O6	114.124	C3	C2	H7	110.623
C3	C2	H10	110.621	C3	C4	C5	115.648
C3	C4	H8	123.730	C3	O6	H12	108.439
C4	C3	O6	128.147	C4	C5	H9	112.176
C4	C5	H11	112.178	C5	C4	H8	120.622
H7	C2	H10	108.330	H9	C5	H11	107.997

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-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	-0.078
2	C	-0.240
3	C	-0.151
4	C	-0.269
5	C	-0.327
6	O	-0.309
7	H	0.177
8	H	0.281
9	H	0.166
10	H	0.177
11	H	0.166
12	H	0.406

	x	y	z	Total
	-1.862	1.926	-0.001	2.679
CHELPG
AIM
ESP

	x	y	z
x	10.365	0.594	0.000
y	0.594	10.311	-0.000
z	0.000	-0.000	5.095

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)