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	hartrees
Energy at 0K	-553.023566
Energy at 298.15K	-553.027965
Nuclear repulsion energy	202.994821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3127	1.74
2	A₁	3241	3093	6.91
3	A₁	1478	1411	12.77
4	A₁	1417	1352	0.22
5	A₁	1114	1064	5.54
6	A₁	1070	1021	2.60
7	A₁	860	820	28.23
8	A₁	623	595	0.16
9	A₂	913	871	0.00
10	A₂	685	654	0.00
11	A₂	575	549	0.00
12	B₁	876	836	0.32
13	B₁	725	692	153.32
14	B₁	459	439	1.23
15	B₂	3274	3125	1.31
16	B₂	3227	3080	5.11
17	B₂	1584	1512	0.02
18	B₂	1289	1230	10.09
19	B₂	1117	1066	5.51
20	B₂	891	850	1.75
21	B₂	768	733	0.52

Atom	y (Å)	z (Å)
S1	0.000	1.190
C2	1.233	-0.008
C3	-1.233	-0.008
C4	0.711	-1.266
C5	-0.711	-1.266
H6	2.271	0.288
H7	-2.271	0.288
H8	1.317	-2.162
H9	-1.317	-2.162

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7195	1.7195	2.5570	2.5570	2.4441	2.4441	3.6021	3.6021
C2	1.7195		2.4669	1.3624	2.3159	1.0793	3.5173	2.1561	3.3389
C3	1.7195	2.4669		2.3159	1.3624	3.5173	1.0793	3.3389	2.1561
C4	2.5570	1.3624	2.3159		1.4217	2.2022	3.3628	1.0822	2.2175
C5	2.5570	2.3159	1.3624	1.4217		3.3628	2.2022	2.2175	1.0822
H6	2.4441	1.0793	3.5173	2.2022	3.3628		4.5428	2.6293	4.3454
H7	2.4441	3.5173	1.0793	3.3628	2.2022	4.5428		4.3454	2.6293
H8	3.6021	2.1561	3.3389	1.0822	2.2175	2.6293	4.3454		2.6348
H9	3.6021	3.3389	2.1561	2.2175	1.0822	4.3454	2.6293	2.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.612	S1	C2	H6	119.931
S1	C3	C5	111.612	S1	C3	H7	119.931
C2	S1	C3	91.666	C2	C4	C5	112.555
C2	C4	H8	123.357	C3	C5	C4	112.555
C3	C5	H9	123.357	C4	C2	H6	128.457
C4	C5	H9	124.088	C5	C3	H7	128.457
C5	C4	H8	124.088

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: mPW1PW91/6-311G*

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
1	S	0.303
2	C	-0.416
3	C	-0.416
4	C	-0.193
5	C	-0.193
6	H	0.247
7	H	0.247
8	H	0.211
9	H	0.211

<r²>	111.541
(<r²>)^1/2	10.561

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)