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	hartrees
Energy at 0K	-35.065207
Energy at 298.15K	-35.069525
Nuclear repulsion energy	74.532495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3164	2.18
2	A₁	3195	3114	10.41
3	A₁	1454	1417	17.00
4	A₁	1371	1336	0.20
5	A₁	1113	1084	3.20
6	A₁	1031	1005	3.81
7	A₁	788	768	25.38
8	A₁	589	574	1.31
9	A₂	948	924	0.00
10	A₂	697	680	0.00
11	A₂	557	543	0.00
12	B₁	897	874	0.02
13	B₁	730	711	178.79
14	B₁	428	417	0.39
15	B₂	3241	3158	3.79
16	B₂	3178	3097	7.60
17	B₂	1541	1502	0.18
18	B₂	1264	1232	20.71
19	B₂	1113	1084	3.66
20	B₂	859	838	0.46
21	B₂	691	674	0.01

Atom	y (Å)	z (Å)
S1	0.000	1.522
C2	1.279	0.237
C3	-1.279	0.237
C4	0.727	-1.028
C5	-0.727	-1.028
H6	2.320	0.531
H7	-2.320	0.531
H8	1.326	-1.934
H9	-1.326	-1.934

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.8124	1.8124	2.6513	2.6513	2.5222	2.5222	3.7012	3.7012
C2	1.8124		2.5571	1.3800	2.3713	1.0817	3.6100	2.1714	3.3905
C3	1.8124	2.5571		2.3713	1.3800	3.6100	1.0817	3.3905	2.1714
C4	2.6513	1.3800	2.3713		1.4543	2.2285	3.4224	1.0858	2.2439
C5	2.6513	2.3713	1.3800	1.4543		3.4224	2.2285	2.2439	1.0858
H6	2.5222	1.0817	3.6100	2.2285	3.4224		4.6390	2.6578	4.4005
H7	2.5222	3.6100	1.0817	3.4224	2.2285	4.6390		4.4005	2.6578
H8	3.7012	2.1714	3.3905	1.0858	2.2439	2.6578	4.4005		2.6515
H9	3.7012	3.3905	2.1714	2.2439	1.0858	4.4005	2.6578	2.6515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.585	S1	C2	H6	119.089
S1	C3	C5	111.585	S1	C3	H7	119.089
C2	S1	C3	89.727	C2	C4	C5	113.551
C2	C4	H8	122.993	C3	C5	C4	113.551
C3	C5	H9	122.993	C4	C2	H6	129.326
C4	C5	H9	123.455	C5	C3	H7	129.326
C5	C4	H8	123.455

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/CEP-121G

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	0.298
2	C	-0.507
3	C	-0.507
4	C	-0.003
5	C	-0.003
6	H	0.186
7	H	0.186
8	H	0.175
9	H	0.175

<r²>	84.483
(<r²>)^1/2	9.191

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)