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	hartrees
Energy at 0K	-551.381085
Energy at 298.15K	-551.385767
HF Energy	-551.381085
Nuclear repulsion energy	204.205755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3080	2.54
2	A₁	3363	3048	5.96
3	A₁	1553	1407	18.78
4	A₁	1519	1377	0.10
5	A₁	1195	1083	4.64
6	A₁	1099	996	1.60
7	A₁	887	804	33.25
8	A₁	656	595	0.80
9	A₂	1051	952	0.00
10	A₂	800	726	0.00
11	A₂	618	560	0.00
12	B₁	1028	932	0.38
13	B₁	809	733	142.58
14	B₁	491	445	0.05
15	B₂	3395	3077	1.36
16	B₂	3348	3035	5.55
17	B₂	1705	1545	0.05
18	B₂	1402	1271	8.25
19	B₂	1199	1086	2.80
20	B₂	946	858	1.53
21	B₂	810	734	0.00

Atom	y (Å)	z (Å)
S1	0.000	1.183
C2	1.230	-0.013
C3	-1.230	-0.013
C4	0.716	-1.252
C5	-0.716	-1.252
H6	2.261	0.268
H7	-2.261	0.268
H8	1.312	-2.143
H9	-1.312	-2.143

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7155	1.7155	2.5386	2.5386	2.4395	2.4395	3.5751	3.5751
C2	1.7155		2.4604	1.3423	2.3077	1.0686	3.5028	2.1317	3.3166
C3	1.7155	2.4604		2.3077	1.3423	3.5028	1.0686	3.3166	2.1317
C4	2.5386	1.3423	2.3077		1.4321	2.1679	3.3431	1.0712	2.2147
C5	2.5386	2.3077	1.3423	1.4321		3.3431	2.1679	2.2147	1.0712
H6	2.4395	1.0686	3.5028	2.1679	3.3431		4.5227	2.5909	4.3104
H7	2.4395	3.5028	1.0686	3.3431	2.1679	4.5227		4.3104	2.5909
H8	3.5751	2.1317	3.3166	1.0712	2.2147	2.5909	4.3104		2.6238
H9	3.5751	3.3166	2.1317	2.2147	1.0712	4.3104	2.5909	2.6238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.658	S1	C2	H6	120.598
S1	C3	C5	111.658	S1	C3	H7	120.598
C2	S1	C3	91.637	C2	C4	C5	112.524
C2	C4	H8	123.678	C3	C5	C4	112.524
C3	C5	H9	123.678	C4	C2	H6	127.744
C4	C5	H9	123.798	C5	C3	H7	127.744
C5	C4	H8	123.798

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/Def2TZVPP

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	0.130
2	C	-0.107
3	C	-0.107
4	C	-0.143
5	C	-0.143
6	H	0.093
7	H	0.093
8	H	0.092
9	H	0.092

<r²>	110.821
(<r²>)^1/2	10.527

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)