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	hartrees
Energy at 0K	-553.061977
Energy at 298.15K	-553.066322
Nuclear repulsion energy	201.985192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3137	1.74
2	A₁	3208	3100	9.19
3	A₁	1451	1403	12.32
4	A₁	1402	1355	0.51
5	A₁	1111	1074	4.98
6	A₁	1054	1018	2.45
7	A₁	833	805	27.86
8	A₁	614	593	0.41
9	A₂	903	873	0.00
10	A₂	676	653	0.00
11	A₂	571	552	0.00
12	B₁	866	837	0.29
13	B₁	716	692	146.34
14	B₁	452	437	1.21
15	B₂	3244	3135	2.53
16	B₂	3194	3086	5.78
17	B₂	1564	1511	0.02
18	B₂	1283	1240	10.91
19	B₂	1112	1075	4.76
20	B₂	879	849	1.22
21	B₂	745	720	0.49

Atom	y (Å)	z (Å)
S1	0.000	1.199
C2	1.241	-0.012
C3	-1.241	-0.012
C4	0.714	-1.271
C5	-0.714	-1.271
H6	2.280	0.281
H7	-2.280	0.281
H8	1.319	-2.170
H9	-1.319	-2.170

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7339	1.7339	2.5710	2.5710	2.4575	2.4575	3.6175	3.6175
C2	1.7339		2.4813	1.3645	2.3246	1.0799	3.5326	2.1587	3.3472
C3	1.7339	2.4813		2.3246	1.3645	3.5326	1.0799	3.3472	2.1587
C4	2.5710	1.3645	2.3246		1.4275	2.2051	3.3721	1.0832	2.2221
C5	2.5710	2.3246	1.3645	1.4275		3.3721	2.2051	2.2221	1.0832
H6	2.4575	1.0799	3.5326	2.2051	3.3721		4.5596	2.6328	4.3538
H7	2.4575	3.5326	1.0799	3.3721	2.2051	4.5596		4.3538	2.6328
H8	3.6175	2.1587	3.3472	1.0832	2.2221	2.6328	4.3538		2.6372
H9	3.6175	3.3472	2.1587	2.2221	1.0832	4.3538	2.6328	2.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.600	S1	C2	H6	119.903
S1	C3	C5	111.600	S1	C3	H7	119.903
C2	S1	C3	91.372	C2	C4	C5	112.714
C2	C4	H8	123.341	C3	C5	C4	112.714
C3	C5	H9	123.341	C4	C2	H6	128.497
C4	C5	H9	123.945	C5	C3	H7	128.497
C5	C4	H8	123.945

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	S	0.287	0.051
2	C	-0.398	-0.241
3	C	-0.398	-0.241
4	C	-0.180	-0.134
5	C	-0.180	-0.134
6	H	0.233	0.203
7	H	0.233	0.203
8	H	0.200	0.146
9	H	0.200	0.146

<r²>	112.652
(<r²>)^1/2	10.614

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)