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	hartrees
Energy at 0K	-551.359303
Energy at 298.15K	-551.363968
HF Energy	-551.359303
Nuclear repulsion energy	203.158212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3405	3094	2.61
2	A₁	3369	3061	4.72
3	A₁	1570	1426	23.30
4	A₁	1517	1378	0.03
5	A₁	1202	1092	5.05
6	A₁	1094	994	1.54
7	A₁	878	798	38.54
8	A₁	654	594	1.62
9	A₂	1041	946	0.00
10	A₂	799	726	0.00
11	A₂	609	553	0.00
12	B₁	1025	931	0.36
13	B₁	804	731	152.55
14	B₁	481	437	0.02
15	B₂	3402	3091	0.92
16	B₂	3355	3049	5.72
17	B₂	1714	1558	0.00
18	B₂	1399	1271	10.79
19	B₂	1205	1095	3.30
20	B₂	944	858	1.84
21	B₂	797	724	0.00

Atom	y (Å)	z (Å)
S1	0.000	1.194
C2	1.235	-0.019
C3	-1.235	-0.019
C4	0.717	-1.257
C5	-0.717	-1.257
H6	2.268	0.259
H7	-2.268	0.259
H8	1.312	-2.150
H9	-1.312	-2.150

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7313	1.7313	2.5543	2.5543	2.4531	2.4531	3.5921	3.5921
C2	1.7313		2.4699	1.3419	2.3118	1.0699	3.5140	2.1318	3.3208
C3	1.7313	2.4699		2.3118	1.3419	3.5140	1.0699	3.3208	2.1318
C4	2.5543	1.3419	2.3118		1.4347	2.1690	3.3485	1.0725	2.2173
C5	2.5543	2.3118	1.3419	1.4347		3.3485	2.1690	2.2173	1.0725
H6	2.4531	1.0699	3.5140	2.1690	3.3485		4.5360	2.5915	4.3154
H7	2.4531	3.5140	1.0699	3.3485	2.1690	4.5360		4.3154	2.5915
H8	3.5921	2.1318	3.3208	1.0725	2.2173	2.5915	4.3154		2.6250
H9	3.5921	3.3208	2.1318	2.2173	1.0725	4.3154	2.5915	2.6250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.808	S1	C2	H6	120.417
S1	C3	C5	111.808	S1	C3	H7	120.417
C2	S1	C3	91.010	C2	C4	C5	112.687
C2	C4	H8	123.612	C3	C5	C4	112.687
C3	C5	H9	123.612	C4	C2	H6	127.775
C4	C5	H9	123.701	C5	C3	H7	127.775
C5	C4	H8	123.701

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/TZVP

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	0.092
2	C	-0.194
3	C	-0.194
4	C	-0.144
5	C	-0.144
6	H	0.165
7	H	0.165
8	H	0.128
9	H	0.128

<r²>	111.841
(<r²>)^1/2	10.575

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)