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	hartrees
Energy at 0K	-554.213189
Energy at 298.15K	-554.219955
Nuclear repulsion energy	214.770824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3077	19.37
2	A₁	3046	2926	0.15
3	A₁	1724	1656	7.08
4	A₁	1501	1443	6.20
5	A₁	1298	1247	1.25
6	A₁	1148	1103	0.47
7	A₁	961	923	0.04
8	A₁	708	680	2.80
9	A₁	514	494	0.00
10	A₂	3081	2961	0.00
11	A₂	1150	1104	0.00
12	A₂	973	935	0.00
13	A₂	953	916	0.00
14	A₂	379	364	0.00
15	B₁	3083	2962	25.50
16	B₁	1136	1092	9.47
17	B₁	909	873	0.06
18	B₁	684	657	38.87
19	B₁	108	103	4.71
20	B₂	3180	3055	3.76
21	B₂	3046	2927	71.61
22	B₂	1497	1439	0.39
23	B₂	1371	1317	1.99
24	B₂	1259	1210	7.34
25	B₂	976	937	7.44
26	B₂	823	791	0.67
27	B₂	633	608	0.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.258
C2	0.000	1.354	-0.005
C3	0.000	-1.354	-0.005
C4	0.000	0.666	-1.341
C5	0.000	-0.666	-1.341
H6	-0.884	1.987	0.130
H7	0.884	1.987	0.130
H8	0.884	-1.987	0.130
H9	-0.884	-1.987	0.130
H10	0.000	1.262	-2.250
H11	0.000	-1.262	-2.250

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8517	1.8517	2.6837	2.6837	2.4503	2.4503	2.4503	2.4503	3.7288	3.7288
C2	1.8517		2.7080	1.5033	2.4220	1.0960	1.0960	3.4587	3.4587	2.2475	3.4474
C3	1.8517	2.7080		2.4220	1.5033	3.4587	3.4587	1.0960	1.0960	3.4474	2.2475
C4	2.6837	1.5033	2.4220		1.3317	2.1662	2.1662	3.1599	3.1599	1.0870	2.1312
C5	2.6837	2.4220	1.5033	1.3317		3.1599	3.1599	2.1662	2.1662	2.1312	1.0870
H6	2.4503	1.0960	3.4587	2.1662	3.1599		1.7689	4.3500	3.9741	2.6409	4.1235
H7	2.4503	1.0960	3.4587	2.1662	3.1599	1.7689		3.9741	4.3500	2.6409	4.1235
H8	2.4503	3.4587	1.0960	3.1599	2.1662	4.3500	3.9741		1.7689	4.1235	2.6409
H9	2.4503	3.4587	1.0960	3.1599	2.1662	3.9741	4.3500	1.7689		4.1235	2.6409
H10	3.7288	2.2475	3.4474	1.0870	2.1312	2.6409	2.6409	4.1235	4.1235		2.5236
H11	3.7288	3.4474	2.2475	2.1312	1.0870	4.1235	4.1235	2.6409	2.6409	2.5236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.772	S1	C2	H6	109.783
S1	C2	H7	109.783	S1	C3	C5	105.772
S1	C3	H8	109.783	S1	C3	H9	109.783
C2	S1	C3	93.972	C2	C4	C5	117.242
C2	C4	H10	119.510	C3	C5	C4	117.242
C3	C5	H11	119.510	C4	C2	H6	111.946
C4	C2	H7	111.946	C4	C5	H11	123.248
C5	C3	H8	111.946	C5	C3	H9	111.946
C5	C4	H10	123.248	H6	C2	H7	107.606
H8	C3	H9	107.606

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)

using model chemistry: B3LYP/6-31G**

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	0.071
2	C	-0.363
3	C	-0.363
4	C	-0.055
5	C	-0.055
6	H	0.142
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.099
11	H	0.099

	x	y	z
x	8.624	0.000	-0.000
y	0.000	10.036	0.001
z	-0.000	0.001	5.226

<r²>	129.601
(<r²>)^1/2	11.384

All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)