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	hartrees
Energy at 0K	-550.089869
Energy at 298.15K	-550.094070
Nuclear repulsion energy	196.365193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3201	1.28
2	A₁	3158	3140	3.30
3	A₁	1414	1406	14.85
4	A₁	1353	1345	0.06
5	A₁	1113	1107	2.56
6	A₁	1003	998	2.16
7	A₁	749	745	22.91
8	A₁	574	571	3.24
9	A₂	907	902	0.00
10	A₂	683	680	0.00
11	A₂	565	561	0.00
12	B₁	874	869	1.02
13	B₁	711	707	145.69
14	B₁	424	422	0.41
15	B₂	3215	3197	0.07
16	B₂	3143	3126	3.94
17	B₂	1523	1515	0.11
18	B₂	1262	1255	16.22
19	B₂	1106	1100	3.09
20	B₂	855	850	0.09
21	B₂	638	635	0.10

Atom	y (Å)	z (Å)
S1	0.000	1.255
C2	1.283	-0.047
C3	-1.283	-0.047
C4	0.725	-1.298
C5	-0.725	-1.298
H6	2.329	0.240
H7	-2.329	0.240
H8	1.318	-2.211
H9	-1.318	-2.211

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.8279	1.8279	2.6531	2.6531	2.5400	2.5400	3.7074	3.7074
C2	1.8279		2.5667	1.3698	2.3656	1.0839	3.6233	2.1639	3.3834
C3	1.8279	2.5667		2.3656	1.3698	3.6233	1.0839	3.3834	2.1639
C4	2.6531	1.3698	2.3656		1.4492	2.2219	3.4185	1.0888	2.2372
C5	2.6531	2.3656	1.3698	1.4492		3.4185	2.2219	2.2372	1.0888
H6	2.5400	1.0839	3.6233	2.2219	3.4185		4.6571	2.6508	4.3933
H7	2.5400	3.6233	1.0839	3.4185	2.2219	4.6571		4.3933	2.6508
H8	3.7074	2.1639	3.3834	1.0888	2.2372	2.6508	4.3933		2.6356
H9	3.7074	3.3834	2.1639	2.2372	1.0888	4.3933	2.6508	2.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.331	S1	C2	H6	119.240
S1	C3	C5	111.331	S1	C3	H7	119.240
C2	S1	C3	89.189	C2	C4	C5	114.074
C2	C4	H8	122.913	C3	C5	C4	114.074
C3	C5	H9	122.913	C4	C2	H6	129.428
C4	C5	H9	123.013	C5	C3	H7	129.428
C5	C4	H8	123.013

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: BLYP/3-21G

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	0.480
2	C	-0.498
3	C	-0.498
4	C	-0.125
5	C	-0.125
6	H	0.206
7	H	0.206
8	H	0.176
9	H	0.176

<r²>	117.872
(<r²>)^1/2	10.857

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)