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	hartrees
Energy at 0K	-553.009299
Energy at 298.15K	-553.013663
Nuclear repulsion energy	201.720447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3141	1.74
2	A₁	3229	3102	5.50
3	A₁	1468	1411	11.26
4	A₁	1408	1353	0.37
5	A₁	1113	1069	4.18
6	A₁	1059	1017	1.60
7	A₁	837	805	24.02
8	A₁	612	588	0.40
9	A₂	921	885	0.00
10	A₂	686	659	0.00
11	A₂	575	553	0.00
12	B₁	880	846	0.52
13	B₁	729	701	102.66
14	B₁	453	436	0.79
15	B₂	3267	3139	0.54
16	B₂	3215	3089	5.19
17	B₂	1577	1516	0.01
18	B₂	1283	1233	10.29
19	B₂	1115	1072	3.36
20	B₂	878	844	0.95
21	B₂	747	718	0.06

Atom	y (Å)	z (Å)
S1	0.000	1.199
C2	1.243	-0.012
C3	-1.243	-0.012
C4	0.715	-1.272
C5	-0.715	-1.272
H6	2.284	0.281
H7	-2.284	0.281
H8	1.320	-2.172
H9	-1.320	-2.172

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7358	1.7358	2.5732	2.5732	2.4615	2.4615	3.6206	3.6206
C2	1.7358		2.4869	1.3671	2.3290	1.0809	3.5394	2.1617	3.3520
C3	1.7358	2.4869		2.3290	1.3671	3.5394	1.0809	3.3520	2.1617
C4	2.5732	1.3671	2.3290		1.4296	2.2081	3.3773	1.0840	2.2244
C5	2.5732	2.3290	1.3671	1.4296		3.3773	2.2081	2.2244	1.0840
H6	2.4615	1.0809	3.5394	2.2081	3.3773		4.5677	2.6360	4.3593
H7	2.4615	3.5394	1.0809	3.3773	2.2081	4.5677		4.3593	2.6360
H8	3.6206	2.1617	3.3520	1.0840	2.2244	2.6360	4.3593		2.6391
H9	3.6206	3.3520	2.1617	2.2244	1.0840	4.3593	2.6360	2.6391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.499	S1	C2	H6	120.028
S1	C3	C5	111.499	S1	C3	H7	120.028
C2	S1	C3	91.506	C2	C4	C5	112.748
C2	C4	H8	123.344	C3	C5	C4	112.748
C3	C5	H9	123.344	C4	C2	H6	128.473
C4	C5	H9	123.908	C5	C3	H7	128.473
C5	C4	H8	123.908

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	0.250
2	C	-0.298
3	C	-0.298
4	C	-0.052
5	C	-0.052
6	H	0.129
7	H	0.129
8	H	0.096
9	H	0.096

<r²>	112.471
(<r²>)^1/2	10.605

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)