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	hartrees
Energy at 0K	-552.615474
Energy at 298.15K	-552.619703
Nuclear repulsion energy	201.038774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3162	1.29
2	A₁	3167	3122	5.54
3	A₁	1442	1421	8.00
4	A₁	1371	1351	0.35
5	A₁	1081	1066	4.05
6	A₁	1046	1031	2.46
7	A₁	831	819	20.92
8	A₁	599	591	0.09
9	A₂	871	859	0.00
10	A₂	646	637	0.00
11	A₂	557	549	0.00
12	B₁	827	815	0.30
13	B₁	702	692	111.76
14	B₁	444	438	1.33
15	B₂	3206	3160	0.35
16	B₂	3153	3108	4.74
17	B₂	1529	1507	0.00
18	B₂	1241	1224	10.56
19	B₂	1084	1069	4.14
20	B₂	857	844	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	2.294	0.292
H7	-2.294	0.292
H8	1.327	-2.184
H9	-1.327	-2.184

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7369	1.7369	2.5811	2.5811	2.4681	2.4681	3.6363	3.6363
C2	1.7369		2.4936	1.3776	2.3374	1.0897	3.5539	2.1779	3.3704
C3	1.7369	2.4936		2.3374	1.3776	3.5539	1.0897	3.3704	2.1779
C4	2.5811	1.3776	2.3374		1.4300	2.2275	3.3947	1.0928	2.2335
C5	2.5811	2.3374	1.3776	1.4300		3.3947	2.2275	2.2335	1.0928
H6	2.4681	1.0897	3.5539	2.2275	3.3947		4.5888	2.6587	4.3868
H7	2.4681	3.5539	1.0897	3.3947	2.2275	4.5888		4.3868	2.6587
H8	3.6363	2.1779	3.3704	1.0928	2.2335	2.6587	4.3868		2.6533
H9	3.6363	3.3704	2.1779	2.2335	1.0928	4.3868	2.6587	2.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.416	S1	C2	H6	119.900
S1	C3	C5	111.416	S1	C3	H7	119.900
C2	S1	C3	91.750	C2	C4	C5	112.709
C2	C4	H8	123.255	C3	C5	C4	112.709
C3	C5	H9	123.255	C4	C2	H6	128.684
C4	C5	H9	124.036	C5	C3	H7	128.684
C5	C4	H8	124.036

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	0.280
2	C	-0.373
3	C	-0.373
4	C	-0.101
5	C	-0.101
6	H	0.184
7	H	0.184
8	H	0.149
9	H	0.149

<r²>	113.012
(<r²>)^1/2	10.631

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)