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	hartrees
Energy at 0K	-553.111683
Energy at 298.15K	-553.116090
HF Energy	-553.111683
Nuclear repulsion energy	202.758404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3143	1.58
2	A₁	3207	3106	5.76
3	A₁	1448	1402	7.53
4	A₁	1396	1352	0.81
5	A₁	1103	1068	3.11
6	A₁	1059	1026	2.86
7	A₁	847	820	20.87
8	A₁	612	593	0.06
9	A₂	923	894	0.00
10	A₂	690	669	0.00
11	A₂	576	557	0.00
12	B₁	883	855	0.01
13	B₁	733	710	121.38
14	B₁	460	445	0.73
15	B₂	3243	3140	0.66
16	B₂	3193	3092	4.39
17	B₂	1549	1500	0.01
18	B₂	1281	1240	9.80
19	B₂	1106	1071	3.89
20	B₂	878	850	1.04
21	B₂	758	734	0.26

Atom	y (Å)	z (Å)
S1	0.000	1.194
C2	1.236	-0.010
C3	-1.236	-0.010
C4	0.714	-1.269
C5	-0.714	-1.269
H6	2.274	0.283
H7	-2.274	0.283
H8	1.316	-2.168
H9	-1.316	-2.168

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7256	1.7256	2.5646	2.5646	2.4498	2.4498	3.6104	3.6104
C2	1.7256		2.4715	1.3623	2.3210	1.0787	3.5219	2.1592	3.3417
C3	1.7256	2.4715		2.3210	1.3623	3.5219	1.0787	3.3417	2.1592
C4	2.5646	1.3623	2.3210		1.4288	2.1999	3.3671	1.0817	2.2205
C5	2.5646	2.3210	1.3623	1.4288		3.3671	2.1999	2.2205	1.0817
H6	2.4498	1.0787	3.5219	2.1999	3.3671		4.5478	2.6312	4.3466
H7	2.4498	3.5219	1.0787	3.3671	2.1999	4.5478		4.3466	2.6312
H8	3.6104	2.1592	3.3417	1.0817	2.2205	2.6312	4.3466		2.6319
H9	3.6104	3.3417	2.1592	2.2205	1.0817	4.3466	2.6312	2.6319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.765	S1	C2	H6	119.977
S1	C3	C5	111.765	S1	C3	H7	119.977
C2	S1	C3	91.472	C2	C4	C5	112.499
C2	C4	H8	123.714	C3	C5	C4	112.499
C3	C5	H9	123.714	C4	C2	H6	128.259
C4	C5	H9	123.786	C5	C3	H7	128.259
C5	C4	H8	123.786

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: TPSSh/cc-pVTZ

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	0.082
2	C	-0.141
3	C	-0.141
4	C	-0.110
5	C	-0.110
6	H	0.108
7	H	0.108
8	H	0.102
9	H	0.102

<r²>	111.720
(<r²>)^1/2	10.570

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)