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	hartrees
Energy at 0K	-552.792966
Energy at 298.15K	-552.787914
HF Energy	-553.021345
Nuclear repulsion energy	202.400961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3146	1.97
2	A₁	3219	3107	4.79
3	A₁	1448	1398	9.59
4	A₁	1395	1346	0.44
5	A₁	1105	1067	2.96
6	A₁	1058	1021	1.91
7	A₁	837	807	22.33
8	A₁	612	591	0.24
9	A₂	927	894	0.00
10	A₂	696	672	0.00
11	A₂	580	560	0.00
12	B₁	884	853	0.05
13	B₁	739	713	90.44
14	B₁	459	442	0.62
15	B₂	3258	3144	0.45
16	B₂	3205	3093	4.40
17	B₂	1558	1504	0.09
18	B₂	1273	1229	10.63
19	B₂	1109	1070	2.61
20	B₂	874	843	0.59
21	B₂	752	726	0.10

Atom	y (Å)	z (Å)
S1	0.000	1.193
C2	1.240	-0.009
C3	-1.240	-0.009
C4	0.713	-1.268
C5	-0.713	-1.268
H6	2.278	0.288
H7	-2.278	0.288
H8	1.316	-2.168
H9	-1.316	-2.168

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7267	1.7267	2.5624	2.5624	2.4507	2.4507	3.6089	3.6089
C2	1.7267		2.4803	1.3656	2.3241	1.0792	3.5303	2.1603	3.3458
C3	1.7267	2.4803		2.3241	1.3656	3.5303	1.0792	3.3458	2.1603
C4	2.5624	1.3656	2.3241		1.4258	2.2072	3.3715	1.0827	2.2191
C5	2.5624	2.3241	1.3656	1.4258		3.3715	2.2072	2.2191	1.0827
H6	2.4507	1.0792	3.5303	2.2072	3.3715		4.5554	2.6376	4.3526
H7	2.4507	3.5303	1.0792	3.3715	2.2072	4.5554		4.3526	2.6376
H8	3.6089	2.1603	3.3458	1.0827	2.2191	2.6376	4.3526		2.6317
H9	3.6089	3.3458	2.1603	2.2191	1.0827	4.3526	2.6376	2.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.666	S1	C2	H6	119.966
S1	C3	C5	111.666	S1	C3	H7	119.966
C2	S1	C3	91.536	C2	C4	C5	112.566
C2	C4	H8	123.731	C3	C5	C4	112.566
C3	C5	H9	123.731	C4	C2	H6	128.368
C4	C5	H9	123.703	C5	C3	H7	128.368
C5	C4	H8	123.703

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: G4

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	-0.013
2	C	-0.135
3	C	-0.135
4	C	-0.093
5	C	-0.093
6	H	0.128
7	H	0.128
8	H	0.106
9	H	0.106

<r²>	111.803
(<r²>)^1/2	10.574

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)