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	hartrees
Energy at 0K	-553.027368
Energy at 298.15K	-553.031769
Nuclear repulsion energy	203.299819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3136	1.57
2	A₁	3231	3102	3.87
3	A₁	1476	1417	12.75
4	A₁	1405	1349	0.37
5	A₁	1102	1058	4.89
6	A₁	1067	1024	2.24
7	A₁	858	824	27.87
8	A₁	617	592	0.08
9	A₂	916	879	0.00
10	A₂	689	661	0.00
11	A₂	571	548	0.00
12	B₁	880	844	0.39
13	B₁	725	696	140.26
14	B₁	457	438	1.10
15	B₂	3264	3134	0.16
16	B₂	3217	3089	4.31
17	B₂	1578	1515	0.00
18	B₂	1274	1223	9.71
19	B₂	1106	1062	4.87
20	B₂	884	849	1.78
21	B₂	766	735	0.36

Atom	y (Å)	z (Å)
S1	0.000	1.188
C2	1.231	-0.007
C3	-1.231	-0.007
C4	0.710	-1.265
C5	-0.710	-1.265
H6	2.267	0.290
H7	-2.267	0.290
H8	1.316	-2.160
H9	-1.316	-2.160

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7161	1.7161	2.5536	2.5536	2.4388	2.4388	3.5971	3.5971
C2	1.7161		2.4624	1.3614	2.3126	1.0780	3.5112	2.1538	3.3348
C3	1.7161	2.4624		2.3126	1.3614	3.5112	1.0780	3.3348	2.1538
C4	2.5536	1.3614	2.3126		1.4193	2.2009	3.3586	1.0808	2.2145
C5	2.5536	2.3126	1.3614	1.4193		3.3586	2.2009	2.2145	1.0808
H6	2.4388	1.0780	3.5112	2.2009	3.3586		4.5348	2.6276	4.3406
H7	2.4388	3.5112	1.0780	3.3586	2.2009	4.5348		4.3406	2.6276
H8	3.5971	2.1538	3.3348	1.0808	2.2145	2.6276	4.3406		2.6323
H9	3.5971	3.3348	2.1538	2.2145	1.0808	4.3406	2.6276	2.6323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.631	S1	C2	H6	119.837
S1	C3	C5	111.631	S1	C3	H7	119.837
C2	S1	C3	91.686	C2	C4	C5	112.526
C2	C4	H8	123.338	C3	C5	C4	112.526
C3	C5	H9	123.338	C4	C2	H6	128.532
C4	C5	H9	124.136	C5	C3	H7	128.532
C5	C4	H8	124.136

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B1B95/6-311G**

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	0.279
2	C	-0.311
3	C	-0.311
4	C	-0.094
5	C	-0.094
6	H	0.151
7	H	0.151
8	H	0.114
9	H	0.114

<r²>	111.266
(<r²>)^1/2	10.548

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)