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	hartrees
Energy at 0K	-552.928380
Energy at 298.15K	-552.932789
HF Energy	-552.928380
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3126	1.69
2	A₁	3257	3089	5.44
3	A₁	1496	1419	15.02
4	A₁	1430	1356	0.05
5	A₁	1120	1062	5.02
6	A₁	1070	1014	1.41
7	A₁	862	817	27.73
8	A₁	623	591	0.32
9	A₂	944	895	0.00
10	A₂	697	661	0.00
11	A₂	583	553	0.00
12	B₁	903	856	0.23
13	B₁	737	699	122.48
14	B₁	459	435	0.57
15	B₂	3293	3123	0.53
16	B₂	3243	3076	5.32
17	B₂	1608	1525	0.09
18	B₂	1297	1231	9.65
19	B₂	1124	1066	4.25
20	B₂	897	851	1.41
21	B₂	767	727	0.07

Atom	y (Å)	z (Å)
S1	0.000	1.196
C2	1.237	-0.011
C3	-1.237	-0.011
C4	0.716	-1.269
C5	-0.716	-1.269
H6	2.280	0.279
H7	-2.280	0.279
H8	1.320	-2.170
H9	-1.320	-2.170

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7280	1.7280	2.5668	2.5668	2.4572	2.4572	3.6152	3.6152
C2	1.7280		2.4737	1.3616	2.3234	1.0820	3.5283	2.1608	3.3462
C3	1.7280	2.4737		2.3234	1.3616	3.5283	1.0820	3.3462	2.1608
C4	2.5668	1.3616	2.3234		1.4326	2.1996	3.3719	1.0843	2.2263
C5	2.5668	2.3234	1.3616	1.4326		3.3719	2.1996	2.2263	1.0843
H6	2.4572	1.0820	3.5283	2.1996	3.3719		4.5590	2.6300	4.3530
H7	2.4572	3.5283	1.0820	3.3719	2.1996	4.5590		4.3530	2.6300
H8	3.6152	2.1608	3.3462	1.0843	2.2263	2.6300	4.3530		2.6390
H9	3.6152	3.3462	2.1608	2.2263	1.0843	4.3530	2.6300	2.6390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.815	S1	C2	H6	120.201
S1	C3	C5	111.815	S1	C3	H7	120.201
C2	S1	C3	91.417	C2	C4	C5	112.476
C2	C4	H8	123.721	C3	C5	C4	112.476
C3	C5	H9	123.721	C4	C2	H6	127.984
C4	C5	H9	123.802	C5	C3	H7	127.984
C5	C4	H8	123.802

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: wB97X-D/6-31G*

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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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
1	S	0.272
2	C	-0.388
3	C	-0.388
4	C	-0.134
5	C	-0.134
6	H	0.208
7	H	0.208
8	H	0.178
9	H	0.178

<r²>	111.614
(<r²>)^1/2	10.565

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)