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	hartrees
Energy at 0K	-552.621820
Energy at 298.15K	-552.626065
Nuclear repulsion energy	201.082666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3164	1.36
2	A₁	3168	3124	4.07
3	A₁	1440	1420	8.07
4	A₁	1365	1346	0.34
5	A₁	1076	1061	3.92
6	A₁	1043	1029	2.48
7	A₁	830	818	20.99
8	A₁	599	591	0.10
9	A₂	874	862	0.00
10	A₂	648	639	0.00
11	A₂	557	550	0.00
12	B₁	830	819	0.28
13	B₁	702	693	107.72
14	B₁	444	438	1.21
15	B₂	3206	3162	0.06
16	B₂	3154	3111	4.23
17	B₂	1526	1505	0.00
18	B₂	1235	1218	10.25
19	B₂	1079	1064	4.12
20	B₂	854	842	0.96
21	B₂	736	726	0.18

Atom	y (Å)	z (Å)
S1	0.000	1.201
C2	1.247	-0.008
C3	-1.247	-0.008
C4	0.715	-1.279
C5	-0.715	-1.279
H6	2.293	0.293
H7	-2.293	0.293
H8	1.326	-2.183
H9	-1.326	-2.183

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7367	1.7367	2.5807	2.5807	2.4665	2.4665	3.6348	3.6348
C2	1.7367		2.4935	1.3775	2.3372	1.0888	3.5526	2.1766	3.3694
C3	1.7367	2.4935		2.3372	1.3775	3.5526	1.0888	3.3694	2.1766
C4	2.5807	1.3775	2.3372		1.4297	2.2271	3.3937	1.0919	2.2327
C5	2.5807	2.3372	1.3775	1.4297		3.3937	2.2271	2.2327	1.0919
H6	2.4665	1.0888	3.5526	2.2271	3.3937		4.5863	2.6578	4.3854
H7	2.4665	3.5526	1.0888	3.3937	2.2271	4.5863		4.3854	2.6578
H8	3.6348	2.1766	3.3694	1.0919	2.2327	2.6578	4.3854		2.6529
H9	3.6348	3.3694	2.1766	2.2327	1.0919	4.3854	2.6578	2.6529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.407	S1	C2	H6	119.849
S1	C3	C5	111.407	S1	C3	H7	119.849
C2	S1	C3	91.760	C2	C4	C5	112.713
C2	C4	H8	123.221	C3	C5	C4	112.713
C3	C5	H9	123.221	C4	C2	H6	128.743
C4	C5	H9	124.066	C5	C3	H7	128.743
C5	C4	H8	124.066

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: PBEPBE/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	0.276
2	C	-0.328
3	C	-0.328
4	C	-0.060
5	C	-0.060
6	H	0.143
7	H	0.143
8	H	0.108
9	H	0.108

<r²>	112.981
(<r²>)^1/2	10.629

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)