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	hartrees
Energy at 0K	-552.931750
Energy at 298.15K	-552.936108
Nuclear repulsion energy	198.096157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3183	1.67
2	A₁	3247	3124	5.86
3	A₁	1495	1438	17.35
4	A₁	1404	1351	0.07
5	A₁	1141	1098	3.26
6	A₁	1055	1015	2.10
7	A₁	794	764	25.26
8	A₁	599	576	2.38
9	A₂	957	921	0.00
10	A₂	721	694	0.00
11	A₂	583	560	0.00
12	B₁	915	881	1.37
13	B₁	740	712	144.66
14	B₁	441	424	0.17
15	B₂	3305	3179	0.48
16	B₂	3231	3109	5.94
17	B₂	1595	1535	0.03
18	B₂	1301	1252	16.51
19	B₂	1139	1096	2.70
20	B₂	878	844	0.25
21	B₂	693	666	0.04

Atom	y (Å)	z (Å)
S1	0.000	1.241
C2	1.269	-0.041
C3	-1.269	-0.041
C4	0.720	-1.290
C5	-0.720	-1.290
H6	2.308	0.250
H7	-2.308	0.250
H8	1.316	-2.194
H9	-1.316	-2.194

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.8034	1.8034	2.6307	2.6307	2.5115	2.5115	3.6784	3.6784
C2	1.8034		2.5380	1.3642	2.3488	1.0785	3.5885	2.1543	3.3645
C3	1.8034	2.5380		2.3488	1.3642	3.5885	1.0785	3.3645	2.1543
C4	2.6307	1.3642	2.3488		1.4403	2.2111	3.3966	1.0832	2.2279
C5	2.6307	2.3488	1.3642	1.4403		3.3966	2.2111	2.2279	1.0832
H6	2.5115	1.0785	3.5885	2.2111	3.3966		4.6154	2.6376	4.3706
H7	2.5115	3.5885	1.0785	3.3966	2.2111	4.6154		4.3706	2.6376
H8	3.6784	2.1543	3.3645	1.0832	2.2279	2.6376	4.3706		2.6315
H9	3.6784	3.3645	2.1543	2.2279	1.0832	4.3706	2.6376	2.6315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.553	S1	C2	H6	119.116
S1	C3	C5	111.553	S1	C3	H7	119.116
C2	S1	C3	89.448	C2	C4	C5	113.723
C2	C4	H8	122.923	C3	C5	C4	113.723
C3	C5	H9	122.923	C4	C2	H6	129.332
C4	C5	H9	123.353	C5	C3	H7	129.332
C5	C4	H8	123.353

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/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	0.393
2	C	-0.466
3	C	-0.466
4	C	-0.043
5	C	-0.043
6	H	0.169
7	H	0.169
8	H	0.143
9	H	0.143

<r²>	116.102
(<r²>)^1/2	10.775

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)