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	hartrees
Energy at 0K	-554.219707
Energy at 298.15K	-554.226456
Nuclear repulsion energy	214.630886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3080	18.25
2	A₁	3044	2930	0.19
3	A₁	1707	1643	11.59
4	A₁	1494	1438	7.45
5	A₁	1294	1246	1.24
6	A₁	1145	1102	0.22
7	A₁	957	921	0.10
8	A₁	705	679	2.86
9	A₁	514	494	0.01
10	A₂	3079	2964	0.00
11	A₂	1144	1102	0.00
12	A₂	974	938	0.00
13	A₂	949	913	0.00
14	A₂	379	365	0.00
15	B₁	3080	2965	14.78
16	B₁	1131	1088	12.78
17	B₁	907	873	0.76
18	B₁	681	656	54.74
19	B₁	100	96	5.23
20	B₂	3177	3058	4.14
21	B₂	3044	2931	68.86
22	B₂	1491	1435	0.03
23	B₂	1365	1314	2.53
24	B₂	1258	1211	7.83
25	B₂	972	936	8.95
26	B₂	821	790	0.66
27	B₂	630	607	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.259
C2	0.000	1.355	-0.004
C3	0.000	-1.355	-0.004
C4	0.000	0.667	-1.342
C5	0.000	-0.667	-1.342
H6	-0.885	1.987	0.130
H7	0.885	1.987	0.130
H8	0.885	-1.987	0.130
H9	-0.885	-1.987	0.130
H10	0.000	1.262	-2.252
H11	0.000	-1.262	-2.252

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8526	1.8526	2.6851	2.6851	2.4510	2.4510	2.4510	2.4510	3.7310	3.7310
C2	1.8526		2.7106	1.5044	2.4250	1.0959	1.0959	3.4602	3.4602	2.2501	3.4501
C3	1.8526	2.7106		2.4250	1.5044	3.4602	3.4602	1.0959	1.0959	3.4501	2.2501
C4	2.6851	1.5044	2.4250		1.3345	2.1661	2.1661	3.1616	3.1616	1.0873	2.1331
C5	2.6851	2.4250	1.5044	1.3345		3.1616	3.1616	2.1661	2.1661	2.1331	1.0873
H6	2.4510	1.0959	3.4602	2.1661	3.1616		1.7708	4.3508	3.9742	2.6428	4.1247
H7	2.4510	1.0959	3.4602	2.1661	3.1616	1.7708		3.9742	4.3508	2.6428	4.1247
H8	2.4510	3.4602	1.0959	3.1616	2.1661	4.3508	3.9742		1.7708	4.1247	2.6428
H9	2.4510	3.4602	1.0959	3.1616	2.1661	3.9742	4.3508	1.7708		4.1247	2.6428
H10	3.7310	2.2501	3.4501	1.0873	2.1331	2.6428	2.6428	4.1247	4.1247		2.5236
H11	3.7310	3.4501	2.2501	2.1331	1.0873	4.1247	4.1247	2.6428	2.6428	2.5236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.766	S1	C2	H6	109.783
S1	C2	H7	109.783	S1	C3	C5	105.766
S1	C3	H8	109.783	S1	C3	H9	109.783
C2	S1	C3	94.038	C2	C4	C5	117.215
C2	C4	H10	119.637	C3	C5	C4	117.215
C3	C5	H11	119.637	C4	C2	H6	111.857
C4	C2	H7	111.857	C4	C5	H11	123.148
C5	C3	H8	111.857	C5	C3	H9	111.857
C5	C4	H10	123.148	H6	C2	H7	107.787
H8	C3	H9	107.787

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.016
2	C	-0.515
3	C	-0.515
4	C	0.005
5	C	0.005
6	H	0.182
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.137
11	H	0.137

	x	y	z
x	7.126	0.000	0.000
y	0.000	10.929	-0.006
z	0.000	-0.006	9.703

<r²>	130.301
(<r²>)^1/2	11.415

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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