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	hartrees
Energy at 0K	-553.032939
Energy at 298.15K	-553.037361
Nuclear repulsion energy	203.022650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3135	1.51
2	A₁	3241	3101	3.24
3	A₁	1474	1410	13.02
4	A₁	1409	1348	0.21
5	A₁	1108	1060	5.01
6	A₁	1067	1021	2.62
7	A₁	859	822	28.17
8	A₁	622	595	0.15
9	A₂	925	885	0.00
10	A₂	692	662	0.00
11	A₂	576	551	0.00
12	B₁	887	849	0.21
13	B₁	730	698	145.86
14	B₁	460	440	1.02
15	B₂	3274	3132	0.02
16	B₂	3227	3088	3.99
17	B₂	1578	1510	0.01
18	B₂	1281	1225	10.02
19	B₂	1111	1063	5.22
20	B₂	889	850	1.86
21	B₂	768	734	0.50

Atom	y (Å)	z (Å)
S1	0.000	1.190
C2	1.234	-0.008
C3	-1.234	-0.008
C4	0.711	-1.266
C5	-0.711	-1.266
H6	2.271	0.289
H7	-2.271	0.289
H8	1.317	-2.162
H9	-1.317	-2.162

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7194	1.7194	2.5564	2.5564	2.4431	2.4431	3.6006	3.6006
C2	1.7194		2.4676	1.3625	2.3161	1.0786	3.5171	2.1553	3.3382
C3	1.7194	2.4676		2.3161	1.3625	3.5171	1.0786	3.3382	2.1553
C4	2.5564	1.3625	2.3161		1.4216	2.2023	3.3625	1.0814	2.2166
C5	2.5564	2.3161	1.3625	1.4216		3.3625	2.2023	2.2166	1.0814
H6	2.4431	1.0786	3.5171	2.2023	3.3625		4.5417	2.6293	4.3444
H7	2.4431	3.5171	1.0786	3.3625	2.2023	4.5417		4.3444	2.6293
H8	3.6006	2.1553	3.3382	1.0814	2.2166	2.6293	4.3444		2.6336
H9	3.6006	3.3382	2.1553	2.2166	1.0814	4.3444	2.6293	2.6336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.571	S1	C2	H6	119.903
S1	C3	C5	111.571	S1	C3	H7	119.903
C2	S1	C3	91.711	C2	C4	C5	112.573
C2	C4	H8	123.341	C3	C5	C4	112.573
C3	C5	H9	123.341	C4	C2	H6	128.526
C4	C5	H9	124.085	C5	C3	H7	128.526
C5	C4	H8	124.085

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: mPW1PW91/6-311G**

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	0.278
2	C	-0.307
3	C	-0.307
4	C	-0.095
5	C	-0.095
6	H	0.152
7	H	0.152
8	H	0.112
9	H	0.112

<r²>	111.521
(<r²>)^1/2	10.560

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)