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	hartrees
Energy at 0K	-550.184109
Energy at 298.15K	-550.188481
Nuclear repulsion energy	198.141309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3186	1.55
2	A₁	3244	3130	1.64
3	A₁	1472	1420	17.33
4	A₁	1397	1348	0.02
5	A₁	1146	1105	3.05
6	A₁	1032	996	1.90
7	A₁	781	754	26.71
8	A₁	599	578	3.15
9	A₂	965	931	0.00
10	A₂	734	708	0.00
11	A₂	588	567	0.00
12	B₁	935	902	2.22
13	B₁	747	721	158.55
14	B₁	441	426	0.19
15	B₂	3298	3182	0.10
16	B₂	3230	3116	3.43
17	B₂	1584	1529	0.23
18	B₂	1305	1259	15.73
19	B₂	1139	1099	3.53
20	B₂	884	853	0.16
21	B₂	676	652	0.08

Atom	y (Å)	z (Å)
S1	0.000	1.242
C2	1.271	-0.044
C3	-1.271	-0.044
C4	0.721	-1.286
C5	-0.721	-1.286
H6	2.311	0.236
H7	-2.311	0.236
H8	1.311	-2.192
H9	-1.311	-2.192

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.8076	1.8076	2.6282	2.6282	2.5200	2.5200	3.6752	3.6752
C2	1.8076		2.5418	1.3583	2.3473	1.0768	3.5926	2.1482	3.3587
C3	1.8076	2.5418		2.3473	1.3583	3.5926	1.0768	3.3587	2.1482
C4	2.6282	1.3583	2.3473		1.4419	2.2008	3.3922	1.0813	2.2250
C5	2.6282	2.3473	1.3583	1.4419		3.3922	2.2008	2.2250	1.0813
H6	2.5200	1.0768	3.5926	2.2008	3.3922		4.6215	2.6254	4.3604
H7	2.5200	3.5926	1.0768	3.3922	2.2008	4.6215		4.3604	2.6254
H8	3.6752	2.1482	3.3587	1.0813	2.2250	2.6254	4.3604		2.6226
H9	3.6752	3.3587	2.1482	2.2250	1.0813	4.3604	2.6254	2.6226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.441	S1	C2	H6	119.612
S1	C3	C5	111.441	S1	C3	H7	119.612
C2	S1	C3	89.350	C2	C4	C5	113.884
C2	C4	H8	123.024	C3	C5	C4	113.884
C3	C5	H9	123.024	C4	C2	H6	128.947
C4	C5	H9	123.091	C5	C3	H7	128.947
C5	C4	H8	123.091

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/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	ESP
1	S	0.516	0.010
2	C	-0.539	-0.240
3	C	-0.539	-0.240
4	C	-0.146	-0.145
5	C	-0.146	-0.145
6	H	0.228	0.219
7	H	0.228	0.219
8	H	0.199	0.161
9	H	0.199	0.161

<r²>	116.161
(<r²>)^1/2	10.778

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)