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	hartrees
Energy at 0K	-552.910361
Energy at 298.15K	-552.914553
HF Energy	-552.910361
Nuclear repulsion energy	199.948595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3163	1.34
2	A₁	3144	3119	9.97
3	A₁	1419	1407	7.57
4	A₁	1366	1355	1.11
5	A₁	1087	1078	3.47
6	A₁	1032	1024	1.89
7	A₁	803	796	20.35
8	A₁	590	586	0.45
9	A₂	874	867	0.00
10	A₂	644	639	0.00
11	A₂	554	549	0.00
12	B₁	829	823	0.13
13	B₁	701	695	96.42
14	B₁	437	433	1.13
15	B₂	3187	3162	2.43
16	B₂	3131	3105	6.43
17	B₂	1519	1506	0.00
18	B₂	1246	1236	11.12
19	B₂	1089	1080	2.95
20	B₂	848	841	0.65
21	B₂	712	706	0.08

Atom	y (Å)	z (Å)
S1	0.000	1.211
C2	1.251	-0.012
C3	-1.251	-0.012
C4	0.722	-1.284
C5	-0.722	-1.284
H6	2.300	0.281
H7	-2.300	0.281
H8	1.328	-2.192
H9	-1.328	-2.192

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7493	1.7493	2.5969	2.5969	2.4810	2.4810	3.6530	3.6530
C2	1.7493		2.5025	1.3778	2.3477	1.0891	3.5635	2.1819	3.3773
C3	1.7493	2.5025		2.3477	1.3778	3.5635	1.0891	3.3773	2.1819
C4	2.5969	1.3778	2.3477		1.4439	2.2226	3.4033	1.0920	2.2420
C5	2.5969	2.3477	1.3778	1.4439		3.4033	2.2226	2.2420	1.0920
H6	2.4810	1.0891	3.5635	2.2226	3.4033		4.6004	2.6577	4.3909
H7	2.4810	3.5635	1.0891	3.4033	2.2226	4.6004		4.3909	2.6577
H8	3.6530	2.1819	3.3773	1.0920	2.2420	2.6577	4.3909		2.6555
H9	3.6530	3.3773	2.1819	2.2420	1.0920	4.3909	2.6577	2.6555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.743	S1	C2	H6	120.067
S1	C3	C5	111.743	S1	C3	H7	120.067
C2	S1	C3	91.330	C2	C4	C5	112.592
C2	C4	H8	123.713	C3	C5	C4	112.592
C3	C5	H9	123.713	C4	C2	H6	128.190
C4	C5	H9	123.695	C5	C3	H7	128.190
C5	C4	H8	123.695

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: BLYP/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	0.234
2	C	-0.313
3	C	-0.313
4	C	-0.065
5	C	-0.065
6	H	0.148
7	H	0.148
8	H	0.113
9	H	0.113

<r²>	114.129
(<r²>)^1/2	10.683

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)