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	hartrees
Energy at 0K	-164.878827
Energy at 298.15K	-164.883152
Nuclear repulsion energy	131.225527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3175	2.33
2	A₁	3248	3122	4.44
3	A₁	1478	1421	16.01
4	A₁	1383	1330	0.06
5	A₁	1123	1079	3.56
6	A₁	1049	1008	5.75
7	A₁	796	765	29.62
8	A₁	600	577	1.83
9	A₂	958	921	0.00
10	A₂	713	686	0.00
11	A₂	577	555	0.00
12	B₁	908	873	0.04
13	B₁	735	706	208.88
14	B₁	437	420	0.82
15	B₂	3298	3170	1.02
16	B₂	3232	3106	5.67
17	B₂	1565	1504	0.02
18	B₂	1276	1227	19.63
19	B₂	1123	1080	7.82
20	B₂	869	835	0.31
21	B₂	698	671	0.08

Atom	y (Å)	z (Å)
S1	0.000	1.603
C2	1.270	0.332
C3	-1.270	0.332
C4	0.723	-0.931
C5	-0.723	-0.931
H6	2.311	0.622
H7	-2.311	0.622
H8	1.321	-1.837
H9	-1.321	-1.837

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7975	1.7975	2.6356	2.6356	2.5108	2.5108	3.6848	3.6848
C2	1.7975		2.5409	1.3763	2.3599	1.0805	3.5934	2.1689	3.3786
C3	1.7975	2.5409		2.3599	1.3763	3.5934	1.0805	3.3786	2.1689
C4	2.6356	1.3763	2.3599		1.4463	2.2214	3.4088	1.0849	2.2354
C5	2.6356	2.3599	1.3763	1.4463		3.4088	2.2214	2.2354	1.0849
H6	2.5108	1.0805	3.5934	2.2214	3.4088		4.6224	2.6509	4.3858
H7	2.5108	3.5934	1.0805	3.4088	2.2214	4.6224		4.3858	2.6509
H8	3.6848	2.1689	3.3786	1.0849	2.2354	2.6509	4.3858		2.6411
H9	3.6848	3.3786	2.1689	2.2354	1.0849	4.3858	2.6509	2.6411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.597	S1	C2	H6	119.377
S1	C3	C5	111.597	S1	C3	H7	119.377
C2	S1	C3	89.945	C2	C4	C5	113.431
C2	C4	H8	123.155	C3	C5	C4	113.431
C3	C5	H9	123.155	C4	C2	H6	129.026
C4	C5	H9	123.414	C5	C3	H7	129.026
C5	C4	H8	123.414

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/LANL2DZ

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	0.239
2	C	-0.488
3	C	-0.488
4	C	-0.130
5	C	-0.130
6	H	0.256
7	H	0.256
8	H	0.242
9	H	0.242

<r²>	96.435
(<r²>)^1/2	9.820

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)