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	hartrees
Energy at 0K	-553.004766
Energy at 298.15K	-553.009173
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3145	1.54
2	A₁	3252	3115	2.59
3	A₁	1487	1424	10.80
4	A₁	1403	1344	0.47
5	A₁	1090	1044	3.19
6	A₁	1068	1023	2.28
7	A₁	862	825	23.82
8	A₁	614	589	0.04
9	A₂	908	870	0.00
10	A₂	690	661	0.00
11	A₂	575	551	0.00
12	B₁	874	838	0.02
13	B₁	725	694	128.55
14	B₁	458	439	0.62
15	B₂	3281	3143	0.00
16	B₂	3238	3102	3.31
17	B₂	1580	1513	0.23
18	B₂	1267	1213	9.47
19	B₂	1095	1049	3.80
20	B₂	884	846	1.31
21	B₂	767	734	0.19

Atom	y (Å)	z (Å)
S1	0.000	1.190
C2	1.235	-0.007
C3	-1.235	-0.007
C4	0.711	-1.268
C5	-0.711	-1.268
H6	2.277	0.291
H7	-2.277	0.291
H8	1.321	-2.167
H9	-1.321	-2.167

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7197	1.7197	2.5591	2.5591	2.4483	2.4483	3.6078	3.6078
C2	1.7197		2.4697	1.3659	2.3189	1.0841	3.5247	2.1620	3.3466
C3	1.7197	2.4697		2.3189	1.3659	3.5247	1.0841	3.3466	2.1620
C4	2.5591	1.3659	2.3189		1.4218	2.2101	3.3704	1.0864	2.2219
C5	2.5591	2.3189	1.3659	1.4218		3.3704	2.2101	2.2219	1.0864
H6	2.4483	1.0841	3.5247	2.2101	3.3704		4.5544	2.6375	4.3577
H7	2.4483	3.5247	1.0841	3.3704	2.2101	4.5544		4.3577	2.6375
H8	3.6078	2.1620	3.3466	1.0864	2.2219	2.6375	4.3577		2.6421
H9	3.6078	3.3466	2.1620	2.2219	1.0864	4.3577	2.6375	2.6421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.550	S1	C2	H6	119.948
S1	C3	C5	111.550	S1	C3	H7	119.948
C2	S1	C3	91.787	C2	C4	C5	112.557
C2	C4	H8	123.275	C3	C5	C4	112.557
C3	C5	H9	123.275	C4	C2	H6	128.502
C4	C5	H9	124.168	C5	C3	H7	128.502
C5	C4	H8	124.168

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.528
2	C	0.003
3	C	0.003
4	C	0.705
5	C	0.705
6	H	-0.508
7	H	-0.508
8	H	-0.465
9	H	-0.465

<r²>	111.921
(<r²>)^1/2	10.579

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)