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	hartrees
Energy at 0K	-552.896210
Energy at 298.15K	-552.900579
Nuclear repulsion energy	202.314478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3142	1.58
2	A₁	3244	3104	5.50
3	A₁	1482	1418	11.39
4	A₁	1417	1356	0.17
5	A₁	1116	1068	4.78
6	A₁	1070	1023	2.00
7	A₁	856	819	24.70
8	A₁	617	590	0.16
9	A₂	918	878	0.00
10	A₂	685	656	0.00
11	A₂	576	551	0.00
12	B₁	877	839	0.71
13	B₁	730	699	120.57
14	B₁	457	437	1.00
15	B₂	3282	3140	0.38
16	B₂	3230	3091	5.02
17	B₂	1586	1517	0.03
18	B₂	1288	1232	10.30
19	B₂	1119	1071	4.32
20	B₂	886	848	1.22
21	B₂	761	728	0.11

Atom	y (Å)	z (Å)
S1	0.000	1.194
C2	1.239	-0.008
C3	-1.239	-0.008
C4	0.713	-1.270
C5	-0.713	-1.270
H6	2.280	0.287
H7	-2.280	0.287
H8	1.320	-2.169
H9	-1.320	-2.169

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7258	1.7258	2.5646	2.5646	2.4538	2.4538	3.6126	3.6126
C2	1.7258		2.4776	1.3671	2.3242	1.0821	3.5312	2.1628	3.3494
C3	1.7258	2.4776		2.3242	1.3671	3.5312	1.0821	3.3494	2.1628
C4	2.5646	1.3671	2.3242		1.4259	2.2087	3.3736	1.0850	2.2229
C5	2.5646	2.3242	1.3671	1.4259		3.3736	2.2087	2.2229	1.0850
H6	2.4538	1.0821	3.5312	2.2087	3.3736		4.5601	2.6369	4.3579
H7	2.4538	3.5312	1.0821	3.3736	2.2087	4.5601		4.3579	2.6369
H8	3.6126	2.1628	3.3494	1.0850	2.2229	2.6369	4.3579		2.6398
H9	3.6126	3.3494	2.1628	2.2229	1.0850	4.3579	2.6369	2.6398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.505	S1	C2	H6	120.077
S1	C3	C5	111.505	S1	C3	H7	120.077
C2	S1	C3	91.748	C2	C4	C5	112.621
C2	C4	H8	123.366	C3	C5	C4	112.621
C3	C5	H9	123.366	C4	C2	H6	128.418
C4	C5	H9	124.013	C5	C3	H7	128.418
C5	C4	H8	124.013

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3PW91/6-31G*

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	ESP
1	S	0.290	0.040
2	C	-0.395	-0.235
3	C	-0.395	-0.235
4	C	-0.127	-0.130
5	C	-0.127	-0.130
6	H	0.205	0.202
7	H	0.205	0.202
8	H	0.173	0.144
9	H	0.173	0.144

<r²>	111.792
(<r²>)^1/2	10.573

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)