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	hartrees
Energy at 0K	-552.963374
Energy at 298.15K	-552.967771
Nuclear repulsion energy	203.136985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3135	1.70
2	A₁	3266	3100	4.69
3	A₁	1502	1426	12.26
4	A₁	1428	1356	0.23
5	A₁	1119	1062	4.87
6	A₁	1079	1024	1.54
7	A₁	867	823	25.49
8	A₁	619	588	0.09
9	A₂	926	879	0.00
10	A₂	695	660	0.00
11	A₂	578	548	0.00
12	B₁	887	842	1.02
13	B₁	737	699	116.62
14	B₁	460	436	0.95
15	B₂	3300	3133	0.29
16	B₂	3251	3087	4.87
17	B₂	1606	1524	0.04
18	B₂	1293	1227	9.64
19	B₂	1123	1066	4.12
20	B₂	894	849	1.27
21	B₂	770	730	0.04

Atom	y (Å)	z (Å)
S1	0.000	1.188
C2	1.233	-0.007
C3	-1.233	-0.007
C4	0.711	-1.265
C5	-0.711	-1.265
H6	2.272	0.287
H7	-2.272	0.287
H8	1.318	-2.161
H9	-1.318	-2.161

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7167	1.7167	2.5543	2.5543	2.4440	2.4440	3.5995	3.5995
C2	1.7167		2.4656	1.3627	2.3155	1.0797	3.5169	2.1565	3.3390
C3	1.7167	2.4656		2.3155	1.3627	3.5169	1.0797	3.3390	2.1565
C4	2.5543	1.3627	2.3155		1.4215	2.2015	3.3624	1.0824	2.2177
C5	2.5543	2.3155	1.3627	1.4215		3.3624	2.2015	2.2177	1.0824
H6	2.4440	1.0797	3.5169	2.2015	3.3624		4.5437	2.6277	4.3452
H7	2.4440	3.5169	1.0797	3.3624	2.2015	4.5437		4.3452	2.6277
H8	3.5995	2.1565	3.3390	1.0824	2.2177	2.6277	4.3452		2.6357
H9	3.5995	3.3390	2.1565	2.2177	1.0824	4.3452	2.6277	2.6357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.576	S1	C2	H6	120.122
S1	C3	C5	111.576	S1	C3	H7	120.122
C2	S1	C3	91.799	C2	C4	C5	112.525
C2	C4	H8	123.357	C3	C5	C4	112.525
C3	C5	H9	123.357	C4	C2	H6	128.303
C4	C5	H9	124.118	C5	C3	H7	128.303
C5	C4	H8	124.118

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B1B95/6-31G*

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
1	S	0.294
2	C	-0.394
3	C	-0.394
4	C	-0.121
5	C	-0.121
6	H	0.200
7	H	0.200
8	H	0.168
9	H	0.168

<r²>	111.054
(<r²>)^1/2	10.538

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)