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	hartrees
Energy at 0K	-552.982865
Energy at 298.15K	-552.987280
Nuclear repulsion energy	202.628441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3139	1.40
2	A₁	3263	3106	2.90
3	A₁	1482	1411	12.14
4	A₁	1415	1347	0.31
5	A₁	1114	1060	5.16
6	A₁	1071	1019	2.92
7	A₁	863	822	26.81
8	A₁	621	592	0.13
9	A₂	926	881	0.00
10	A₂	697	663	0.00
11	A₂	578	550	0.00
12	B₁	889	847	0.40
13	B₁	733	697	156.13
14	B₁	461	439	0.92
15	B₂	3296	3137	0.03
16	B₂	3249	3093	3.84
17	B₂	1582	1506	0.17
18	B₂	1287	1225	10.20
19	B₂	1117	1063	5.96
20	B₂	891	848	2.21
21	B₂	766	729	0.26

Atom	y (Å)	z (Å)
S1	0.000	1.191
C2	1.236	-0.006
C3	-1.236	-0.006
C4	0.712	-1.269
C5	-0.712	-1.269
H6	2.276	0.287
H7	-2.276	0.287
H8	1.320	-2.165
H9	-1.320	-2.165

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7210	1.7210	2.5614	2.5614	2.4488	2.4488	3.6066	3.6066
C2	1.7210		2.4724	1.3674	2.3221	1.0803	3.5243	2.1606	3.3462
C3	1.7210	2.4724		2.3221	1.3674	3.5243	1.0803	3.3462	2.1606
C4	2.5614	1.3674	2.3221		1.4247	2.2062	3.3693	1.0827	2.2214
C5	2.5614	2.3221	1.3674	1.4247		3.3693	2.2062	2.2214	1.0827
H6	2.4488	1.0803	3.5243	2.2062	3.3693		4.5518	2.6320	4.3529
H7	2.4488	3.5243	1.0803	3.3693	2.2062	4.5518		4.3529	2.6320
H8	3.6066	2.1606	3.3462	1.0827	2.2214	2.6320	4.3529		2.6408
H9	3.6066	3.3462	2.1606	2.2214	1.0827	4.3529	2.6320	2.6408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.560	S1	C2	H6	120.151
S1	C3	C5	111.560	S1	C3	H7	120.151
C2	S1	C3	91.830	C2	C4	C5	112.524
C2	C4	H8	123.311	C3	C5	C4	112.524
C3	C5	H9	123.311	C4	C2	H6	128.288
C4	C5	H9	124.164	C5	C3	H7	128.288
C5	C4	H8	124.164

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: mPW1PW91/6-31+G**

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	0.014
2	C	-0.251
3	C	-0.251
4	C	-0.121
5	C	-0.121
6	H	0.197
7	H	0.197
8	H	0.167
9	H	0.167

<r²>	112.041
(<r²>)^1/2	10.585

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)