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	hartrees
Energy at 0K	-553.055799
Energy at 298.15K	-553.060249
HF Energy	-553.055799
Nuclear repulsion energy	204.016758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3138	1.35
2	A₁	3238	3104	3.24
3	A₁	1472	1410	9.50
4	A₁	1409	1351	0.62
5	A₁	1100	1054	3.34
6	A₁	1070	1026	2.25
7	A₁	866	830	22.58
8	A₁	618	592	0.01
9	A₂	934	895	0.00
10	A₂	705	676	0.00
11	A₂	580	556	0.00
12	B₁	899	862	0.05
13	B₁	737	706	126.63
14	B₁	465	446	0.80
15	B₂	3271	3136	0.01
16	B₂	3224	3090	3.34
17	B₂	1575	1510	0.09
18	B₂	1282	1229	8.58
19	B₂	1105	1059	3.87
20	B₂	890	853	1.31
21	B₂	772	740	0.26

Atom	y (Å)	z (Å)
S1	0.000	1.187
C2	1.228	-0.010
C3	-1.228	-0.010
C4	0.711	-1.261
C5	-0.711	-1.261
H6	2.263	0.282
H7	-2.263	0.282
H8	1.311	-2.157
H9	-1.311	-2.157

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7147	1.7147	2.5492	2.5492	2.4376	2.4376	3.5915	3.5915
C2	1.7147		2.4560	1.3543	2.3074	1.0755	3.5034	2.1486	3.3250
C3	1.7147	2.4560		2.3074	1.3543	3.5034	1.0755	3.3250	2.1486
C4	2.5492	1.3543	2.3074		1.4211	2.1890	3.3503	1.0782	2.2110
C5	2.5492	2.3074	1.3543	1.4211		3.3503	2.1890	2.2110	1.0782
H6	2.4376	1.0755	3.5034	2.1890	3.3503		4.5265	2.6179	4.3268
H7	2.4376	3.5034	1.0755	3.3503	2.1890	4.5265		4.3268	2.6179
H8	3.5915	2.1486	3.3250	1.0782	2.2110	2.6179	4.3268		2.6219
H9	3.5915	3.3250	2.1486	2.2110	1.0782	4.3268	2.6179	2.6219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.796	S1	C2	H6	120.012
S1	C3	C5	111.796	S1	C3	H7	120.012
C2	S1	C3	91.479	C2	C4	C5	112.464
C2	C4	H8	123.697	C3	C5	C4	112.464
C3	C5	H9	123.697	C4	C2	H6	128.192
C4	C5	H9	123.839	C5	C3	H7	128.192
C5	C4	H8	123.839

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B1B95/aug-cc-pVTZ

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	0.031
2	C	-0.451
3	C	-0.451
4	C	-0.581
5	C	-0.581
6	H	0.507
7	H	0.507
8	H	0.509
9	H	0.509

<r²>	110.715
(<r²>)^1/2	10.522

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)