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	hartrees
Energy at 0K	-553.020201
Energy at 298.15K	-553.024577
Nuclear repulsion energy	203.261021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3130	1.78
2	A₁	3230	3096	7.35
3	A₁	1480	1418	12.53
4	A₁	1412	1354	0.35
5	A₁	1108	1062	5.40
6	A₁	1069	1025	2.23
7	A₁	858	822	27.96
8	A₁	618	592	0.09
9	A₂	905	867	0.00
10	A₂	681	653	0.00
11	A₂	570	546	0.00
12	B₁	868	832	0.51
13	B₁	721	691	147.40
14	B₁	456	437	1.31
15	B₂	3263	3128	1.70
16	B₂	3215	3082	5.34
17	B₂	1583	1517	0.01
18	B₂	1281	1228	9.82
19	B₂	1111	1065	5.15
20	B₂	886	849	1.68
21	B₂	766	735	0.38

Atom	y (Å)	z (Å)
S1	0.000	1.189
C2	1.231	-0.008
C3	-1.231	-0.008
C4	0.710	-1.265
C5	-0.710	-1.265
H6	2.268	0.289
H7	-2.268	0.289
H8	1.317	-2.161
H9	-1.317	-2.161

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7163	1.7163	2.5544	2.5544	2.4400	2.4400	3.5989	3.5989
C2	1.7163		2.4617	1.3613	2.3125	1.0789	3.5116	2.1549	3.3357
C3	1.7163	2.4617		2.3125	1.3613	3.5116	1.0789	3.3357	2.1549
C4	2.5544	1.3613	2.3125		1.4195	2.2010	3.3591	1.0819	2.2157
C5	2.5544	2.3125	1.3613	1.4195		3.3591	2.2010	2.2157	1.0819
H6	2.4400	1.0789	3.5116	2.2010	3.3591		4.5364	2.6280	4.3421
H7	2.4400	3.5116	1.0789	3.3591	2.2010	4.5364		4.3421	2.6280
H8	3.5989	2.1549	3.3357	1.0819	2.2157	2.6280	4.3421		2.6338
H9	3.5989	3.3357	2.1549	2.2157	1.0819	4.3421	2.6280	2.6338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.673	S1	C2	H6	119.860
S1	C3	C5	111.673	S1	C3	H7	119.860
C2	S1	C3	91.639	C2	C4	C5	112.507
C2	C4	H8	123.355	C3	C5	C4	112.507
C3	C5	H9	123.355	C4	C2	H6	128.467
C4	C5	H9	124.138	C5	C3	H7	128.467
C5	C4	H8	124.138

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	0.303
2	C	-0.416
3	C	-0.416
4	C	-0.188
5	C	-0.188
6	H	0.243
7	H	0.243
8	H	0.209
9	H	0.209

<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)