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	hartrees
Energy at 0K	-552.992086
Energy at 298.15K	-552.996521
Nuclear repulsion energy	203.367970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3140	2.00
2	A₁	3250	3103	3.02
3	A₁	1472	1405	10.33
4	A₁	1408	1344	0.17
5	A₁	1106	1056	3.39
6	A₁	1072	1023	2.19
7	A₁	863	824	23.47
8	A₁	620	592	0.05
9	A₂	936	893	0.00
10	A₂	703	671	0.00
11	A₂	584	557	0.00
12	B₁	893	853	0.12
13	B₁	744	710	100.30
14	B₁	465	444	0.74
15	B₂	3286	3137	0.02
16	B₂	3236	3089	3.74
17	B₂	1577	1506	0.13
18	B₂	1279	1221	10.05
19	B₂	1110	1060	3.46
20	B₂	888	848	0.86
21	B₂	772	737	0.14

Atom	y (Å)	z (Å)
S1	0.000	1.184
C2	1.234	-0.004
C3	-1.234	-0.004
C4	0.710	-1.264
C5	-0.710	-1.264
H6	2.270	0.294
H7	-2.270	0.294
H8	1.315	-2.161
H9	-1.315	-2.161

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7128	1.7128	2.5486	2.5486	2.4383	2.4383	3.5939	3.5939
C2	1.7128		2.4672	1.3637	2.3161	1.0787	3.5164	2.1579	3.3385
C3	1.7128	2.4672		2.3161	1.3637	3.5164	1.0787	3.3385	2.1579
C4	2.5486	1.3637	2.3161		1.4206	2.2045	3.3630	1.0819	2.2151
C5	2.5486	2.3161	1.3637	1.4206		3.3630	2.2045	2.2151	1.0819
H6	2.4383	1.0787	3.5164	2.2045	3.3630		4.5403	2.6341	4.3451
H7	2.4383	3.5164	1.0787	3.3630	2.2045	4.5403		4.3451	2.6341
H8	3.5939	2.1579	3.3385	1.0819	2.2151	2.6341	4.3451		2.6302
H9	3.5939	3.3385	2.1579	2.2151	1.0819	4.3451	2.6341	2.6302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.364	S1	C2	H6	120.009
S1	C3	C5	111.364	S1	C3	H7	120.009
C2	S1	C3	92.142	C2	C4	C5	112.565
C2	C4	H8	123.446	C3	C5	C4	112.565
C3	C5	H9	123.446	C4	C2	H6	128.627
C4	C5	H9	123.989	C5	C3	H7	128.627
C5	C4	H8	123.989

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.034
2	C	-0.190
3	C	-0.190
4	C	-0.126
5	C	-0.126
6	H	0.161
7	H	0.161
8	H	0.138
9	H	0.138

<r²>	110.768
(<r²>)^1/2	10.525

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)