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	hartrees
Energy at 0K	-553.100109
Energy at 298.15K	-553.104516
HF Energy	-553.100109
Nuclear repulsion energy	203.002557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3129	1.25
2	A₁	3213	3093	4.08
3	A₁	1441	1387	7.53
4	A₁	1396	1344	0.86
5	A₁	1105	1064	3.40
6	A₁	1058	1018	3.00
7	A₁	844	812	21.53
8	A₁	617	594	0.11
9	A₂	931	896	0.00
10	A₂	695	669	0.00
11	A₂	583	561	0.00
12	B₁	891	857	0.06
13	B₁	728	701	125.95
14	B₁	466	448	0.70
15	B₂	3248	3126	0.09
16	B₂	3200	3080	3.65
17	B₂	1550	1492	0.02
18	B₂	1284	1236	9.31
19	B₂	1106	1065	4.36
20	B₂	882	849	1.23
21	B₂	756	728	0.46

Atom	y (Å)	z (Å)
S1	0.000	1.193
C2	1.235	-0.009
C3	-1.235	-0.009
C4	0.714	-1.267
C5	-0.714	-1.267
H6	2.273	0.281
H7	-2.273	0.281
H8	1.315	-2.165
H9	-1.315	-2.165

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7236	1.7236	2.5613	2.5613	2.4489	2.4489	3.6059	3.6059
C2	1.7236		2.4701	1.3609	2.3199	1.0774	3.5197	2.1570	3.3388
C3	1.7236	2.4701		2.3199	1.3609	3.5197	1.0774	3.3388	2.1570
C4	2.5613	1.3609	2.3199		1.4290	2.1961	3.3642	1.0802	2.2190
C5	2.5613	2.3199	1.3609	1.4290		3.3642	2.1961	2.2190	1.0802
H6	2.4489	1.0774	3.5197	2.1961	3.3642		4.5454	2.6265	4.3417
H7	2.4489	3.5197	1.0774	3.3642	2.1961	4.5454		4.3417	2.6265
H8	3.6059	2.1570	3.3388	1.0802	2.2190	2.6265	4.3417		2.6294
H9	3.6059	3.3388	2.1570	2.2190	1.0802	4.3417	2.6265	2.6294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.740	S1	C2	H6	120.156
S1	C3	C5	111.740	S1	C3	H7	120.156
C2	S1	C3	91.543	C2	C4	C5	112.489
C2	C4	H8	123.755	C3	C5	C4	112.489
C3	C5	H9	123.755	C4	C2	H6	128.105
C4	C5	H9	123.757	C5	C3	H7	128.105
C5	C4	H8	123.757

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/Def2TZVPP

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	0.053
2	C	-0.124
3	C	-0.124
4	C	-0.156
5	C	-0.156
6	H	0.127
7	H	0.127
8	H	0.127
9	H	0.127

<r²>	111.775
(<r²>)^1/2	10.572

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)