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	hartrees
Energy at 0K	-550.076699
Energy at 298.15K	-550.081105
Nuclear repulsion energy	198.729485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3310	3181	1.46
2	A₁	3255	3128	0.79
3	A₁	1480	1423	17.54
4	A₁	1398	1344	0.18
5	A₁	1143	1099	3.43
6	A₁	1041	1001	2.45
7	A₁	796	765	28.59
8	A₁	609	585	2.22
9	A₂	968	930	0.00
10	A₂	741	712	0.00
11	A₂	590	567	0.00
12	B₁	938	901	2.79
13	B₁	753	724	178.75
14	B₁	446	429	0.19
15	B₂	3305	3177	0.60
16	B₂	3240	3114	2.88
17	B₂	1586	1525	0.32
18	B₂	1302	1252	15.23
19	B₂	1138	1093	4.82
20	B₂	884	850	0.17
21	B₂	696	669	0.02

Atom	y (Å)	z (Å)
S1	0.000	1.235
C2	1.266	-0.039
C3	-1.266	-0.039
C4	0.719	-1.284
C5	-0.719	-1.284
H6	2.307	0.241
H7	-2.307	0.241
H8	1.313	-2.188
H9	-1.313	-2.188

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7960	1.7960	2.6195	2.6195	2.5118	2.5118	3.6666	3.6666
C2	1.7960		2.5315	1.3592	2.3429	1.0781	3.5835	2.1497	3.3571
C3	1.7960	2.5315		2.3429	1.3592	3.5835	1.0781	3.3571	2.1497
C4	2.6195	1.3592	2.3429		1.4386	2.2011	3.3885	1.0821	2.2247
C5	2.6195	2.3429	1.3592	1.4386		3.3885	2.2011	2.2247	1.0821
H6	2.5118	1.0781	3.5835	2.2011	3.3885		4.6135	2.6247	4.3596
H7	2.5118	3.5835	1.0781	3.3885	2.2011	4.6135		4.3596	2.6247
H8	3.6666	2.1497	3.3571	1.0821	2.2247	2.6247	4.3596		2.6264
H9	3.6666	3.3571	2.1497	2.2247	1.0821	4.3596	2.6247	2.6264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.487	S1	C2	H6	119.744
S1	C3	C5	111.487	S1	C3	H7	119.744
C2	S1	C3	89.618	C2	C4	C5	113.704
C2	C4	H8	123.010	C3	C5	C4	113.704
C3	C5	H9	123.010	C4	C2	H6	128.769
C4	C5	H9	123.286	C5	C3	H7	128.769
C5	C4	H8	123.286

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3PW91/3-21G

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	0.552
2	C	-0.587
3	C	-0.587
4	C	-0.175
5	C	-0.175
6	H	0.257
7	H	0.257
8	H	0.229
9	H	0.229

<r²>	115.507
(<r²>)^1/2	10.747

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)