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	hartrees
Energy at 0K	-552.987288
Energy at 298.15K	-552.991716
Nuclear repulsion energy	203.238676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3131	1.45
2	A₁	3219	3095	3.34
3	A₁	1457	1401	9.33
4	A₁	1400	1346	0.30
5	A₁	1100	1058	3.40
6	A₁	1062	1022	2.94
7	A₁	856	823	22.43
8	A₁	618	594	0.04
9	A₂	930	894	0.00
10	A₂	695	668	0.00
11	A₂	582	559	0.00
12	B₁	888	854	0.05
13	B₁	729	701	125.95
14	B₁	464	447	0.73
15	B₂	3254	3129	0.02
16	B₂	3205	3082	3.49
17	B₂	1561	1501	0.00
18	B₂	1278	1229	9.69
19	B₂	1103	1060	4.35
20	B₂	884	850	1.26
21	B₂	765	736	0.35

Atom	y (Å)	z (Å)
S1	0.000	1.187
C2	1.234	-0.006
C3	-1.234	-0.006
C4	0.710	-1.264
C5	-0.710	-1.264
H6	2.271	0.288
H7	-2.271	0.288
H8	1.314	-2.161
H9	-1.314	-2.161

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7162	1.7162	2.5519	2.5519	2.4421	2.4421	3.5964	3.5964
C2	1.7162		2.4673	1.3629	2.3151	1.0781	3.5168	2.1561	3.3369
C3	1.7162	2.4673		2.3151	1.3629	3.5168	1.0781	3.3369	2.1561
C4	2.5519	1.3629	2.3151		1.4194	2.2017	3.3607	1.0813	2.2137
C5	2.5519	2.3151	1.3629	1.4194		3.3607	2.2017	2.2137	1.0813
H6	2.4421	1.0781	3.5168	2.2017	3.3607		4.5416	2.6292	4.3418
H7	2.4421	3.5168	1.0781	3.3607	2.2017	4.5416		4.3418	2.6292
H8	3.5964	2.1561	3.3369	1.0813	2.2137	2.6292	4.3418		2.6287
H9	3.5964	3.3369	2.1561	2.2137	1.0813	4.3418	2.6292	2.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.431	S1	C2	H6	120.110
S1	C3	C5	111.431	S1	C3	H7	120.110
C2	S1	C3	91.921	C2	C4	C5	112.609
C2	C4	H8	123.389	C3	C5	C4	112.609
C3	C5	H9	123.389	C4	C2	H6	128.459
C4	C5	H9	124.002	C5	C3	H7	128.459
C5	C4	H8	124.002

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3PW91/cc-pVTZ

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	0.104
2	C	-0.165
3	C	-0.165
4	C	-0.129
5	C	-0.129
6	H	0.123
7	H	0.123
8	H	0.119
9	H	0.119

<r²>	111.257
(<r²>)^1/2	10.548

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)