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	hartrees
Energy at 0K	-552.898004
Energy at 298.15K	-552.902241
HF Energy	-552.898004
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3158	1.23
2	A₁	3175	3113	11.57
3	A₁	1438	1410	7.95
4	A₁	1382	1355	0.64
5	A₁	1094	1073	3.96
6	A₁	1048	1028	1.85
7	A₁	824	808	21.12
8	A₁	605	593	0.28
9	A₂	873	856	0.00
10	A₂	645	632	0.00
11	A₂	557	546	0.00
12	B₁	830	814	0.25
13	B₁	701	688	108.84
14	B₁	443	434	1.20
15	B₂	3219	3156	3.27
16	B₂	3161	3099	7.17
17	B₂	1535	1504	0.00
18	B₂	1256	1231	10.53
19	B₂	1096	1075	3.67
20	B₂	864	847	0.83
21	B₂	734	719	0.14

Atom	y (Å)	z (Å)
S1	0.000	1.203
C2	1.247	-0.010
C3	-1.247	-0.010
C4	0.716	-1.279
C5	-0.716	-1.279
H6	2.291	0.288
H7	-2.291	0.288
H8	1.325	-2.181
H9	-1.325	-2.181

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7391	1.7391	2.5828	2.5828	2.4665	2.4665	3.6342	3.6342
C2	1.7391		2.4933	1.3758	2.3369	1.0855	3.5498	2.1731	3.3656
C3	1.7391	2.4933		2.3369	1.3758	3.5498	1.0855	3.3656	2.1731
C4	2.5828	1.3758	2.3369		1.4312	2.2216	3.3900	1.0888	2.2309
C5	2.5828	2.3369	1.3758	1.4312		3.3900	2.2216	2.2309	1.0888
H6	2.4665	1.0855	3.5498	2.2216	3.3900		4.5812	2.6516	4.3780
H7	2.4665	3.5498	1.0855	3.3900	2.2216	4.5812		4.3780	2.6516
H8	3.6342	2.1731	3.3656	1.0888	2.2309	2.6516	4.3780		2.6491
H9	3.6342	3.3656	2.1731	2.2309	1.0888	4.3780	2.6516	2.6491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.857	S1	C2	H6	119.939
S1	C3	C5	111.857	S1	C3	H7	119.939
C2	S1	C3	91.358	C2	C4	C5	112.464
C2	C4	H8	123.738	C3	C5	C4	112.464
C3	C5	H9	123.738	C4	C2	H6	128.204
C4	C5	H9	123.798	C5	C3	H7	128.204
C5	C4	H8	123.798

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B97D3/6-31G*

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	0.256
2	C	-0.351
3	C	-0.351
4	C	-0.101
5	C	-0.101
6	H	0.178
7	H	0.178
8	H	0.145
9	H	0.145

<r²>	112.939
(<r²>)^1/2	10.627

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)