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	hartrees
Energy at 0K	-34.187829
Energy at 298.15K	-34.192444
Nuclear repulsion energy	75.934512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3449	3097	4.21
2	A₁	3411	3063	12.03
3	A₁	1595	1433	22.67
4	A₁	1516	1361	0.01
5	A₁	1186	1065	5.04
6	A₁	1108	995	1.41
7	A₁	889	798	37.82
8	A₁	647	581	0.60
9	A₂	1039	933	0.00
10	A₂	807	724	0.00
11	A₂	595	534	0.00
12	B₁	1017	913	0.15
13	B₁	820	736	172.98
14	B₁	470	422	0.31
15	B₂	3445	3094	10.47
16	B₂	3393	3047	7.36
17	B₂	1723	1547	0.06
18	B₂	1380	1239	8.95
19	B₂	1193	1071	3.59
20	B₂	939	843	2.04
21	B₂	800	718	0.00

Atom	y (Å)	z (Å)
S1	0.000	1.463
C2	1.246	0.255
C3	-1.246	0.255
C4	0.726	-1.012
C5	-0.726	-1.012
H6	2.283	0.542
H7	-2.283	0.542
H8	1.330	-1.906
H9	-1.330	-1.906

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7350	1.7350	2.5792	2.5792	2.4619	2.4619	3.6218	3.6218
C2	1.7350		2.4910	1.3694	2.3437	1.0764	3.5402	2.1625	3.3621
C3	1.7350	2.4910		2.3437	1.3694	3.5402	1.0764	3.3621	2.1625
C4	2.5792	1.3694	2.3437		1.4522	2.1996	3.3866	1.0788	2.2422
C5	2.5792	2.3437	1.3694	1.4522		3.3866	2.1996	2.2422	1.0788
H6	2.4619	1.0764	3.5402	2.1996	3.3866		4.5662	2.6264	4.3642
H7	2.4619	3.5402	1.0764	3.3866	2.1996	4.5662		4.3642	2.6264
H8	3.6218	2.1625	3.3621	1.0788	2.2422	2.6264	4.3642		2.6605
H9	3.6218	3.3621	2.1625	2.2422	1.0788	4.3642	2.6264	2.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.828	S1	C2	H6	120.437
S1	C3	C5	111.828	S1	C3	H7	120.437
C2	S1	C3	91.762	C2	C4	C5	112.290
C2	C4	H8	123.654	C3	C5	C4	112.290
C3	C5	H9	123.654	C4	C2	H6	127.734
C4	C5	H9	124.055	C5	C3	H7	127.734
C5	C4	H8	124.055

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/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	-0.044
2	C	-0.341
3	C	-0.341
4	C	-0.210
5	C	-0.210
6	H	0.291
7	H	0.291
8	H	0.281
9	H	0.281

<r²>	81.882
(<r²>)^1/2	9.049

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)