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	hartrees
Energy at 0K	-34.997378
Energy at 298.15K	-35.001713
Nuclear repulsion energy	74.525623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3163	3.02
2	A₁	3254	3116	4.85
3	A₁	1510	1446	18.74
4	A₁	1387	1328	0.00
5	A₁	1104	1057	3.61
6	A₁	1057	1012	4.80
7	A₁	811	776	29.72
8	A₁	591	566	0.33
9	A₂	967	926	0.00
10	A₂	730	699	0.00
11	A₂	559	535	0.00
12	B₁	920	881	0.30
13	B₁	749	718	209.89
14	B₁	434	415	0.92
15	B₂	3298	3158	3.00
16	B₂	3235	3097	5.64
17	B₂	1582	1515	0.11
18	B₂	1265	1211	17.49
19	B₂	1110	1063	7.07
20	B₂	850	814	0.46
21	B₂	718	688	0.08

Atom	y (Å)	z (Å)
S1	0.000	1.241
C2	1.273	-0.026
C3	-1.273	-0.026
C4	0.728	-1.305
C5	-0.728	-1.305
H6	2.318	0.271
H7	-2.318	0.271
H8	1.336	-2.209
H9	-1.336	-2.209

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7959	1.7959	2.6484	2.6484	2.5124	2.5124	3.6999	3.6999
C2	1.7959		2.5454	1.3905	2.3745	1.0863	3.6025	2.1842	3.4014
C3	1.7959	2.5454		2.3745	1.3905	3.6025	1.0863	3.4014	2.1842
C4	2.6484	1.3905	2.3745		1.4555	2.2389	3.4291	1.0893	2.2526
C5	2.6484	2.3745	1.3905	1.4555		3.4291	2.2389	2.2526	1.0893
H6	2.5124	1.0863	3.6025	2.2389	3.4291		4.6351	2.6677	4.4156
H7	2.5124	3.6025	1.0863	3.4291	2.2389	4.6351		4.4156	2.6677
H8	3.6999	2.1842	3.4014	1.0893	2.2526	2.6677	4.4156		2.6710
H9	3.6999	3.4014	2.1842	2.2526	1.0893	4.4156	2.6677	2.6710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.801	S1	C2	H6	119.253
S1	C3	C5	111.801	S1	C3	H7	119.253
C2	S1	C3	90.252	C2	C4	C5	113.073
C2	C4	H8	123.014	C3	C5	C4	113.073
C3	C5	H9	123.014	C4	C2	H6	128.945
C4	C5	H9	123.913	C5	C3	H7	128.945
C5	C4	H8	123.913

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B1B95/CEP-31G

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	0.208
2	C	-0.534
3	C	-0.534
4	C	-0.164
5	C	-0.164
6	H	0.303
7	H	0.303
8	H	0.292
9	H	0.292

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)