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	hartrees
Energy at 0K	-553.020553
Energy at 298.15K	-553.027503
HF Energy	-552.455586
Nuclear repulsion energy	216.612592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3072	16.23
2	A₁	3180	2937	0.23
3	A₁	1823	1684	5.27
4	A₁	1593	1472	5.80
5	A₁	1395	1288	0.13
6	A₁	1211	1119	0.53
7	A₁	1013	936	0.12
8	A₁	774	715	2.46
9	A₁	548	506	0.14
10	A₂	3221	2976	0.00
11	A₂	1227	1134	0.00
12	A₂	1044	964	0.00
13	A₂	1003	927	0.00
14	A₂	392	362	0.00
15	B₁	3223	2977	21.55
16	B₁	1211	1118	11.44
17	B₁	982	907	1.06
18	B₁	726	670	45.95
19	B₁	91	84	4.70
20	B₂	3301	3049	3.20
21	B₂	3179	2937	62.56
22	B₂	1590	1468	0.12
23	B₂	1447	1337	2.55
24	B₂	1357	1253	7.70
25	B₂	1034	955	6.17
26	B₂	874	807	0.87
27	B₂	695	642	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.243
C2	0.000	1.341	0.004
C3	0.000	-1.341	0.004
C4	0.000	0.661	-1.333
C5	0.000	-0.661	-1.333
H6	-0.880	1.970	0.133
H7	0.880	1.970	0.133
H8	0.880	-1.970	0.133
H9	-0.880	-1.970	0.133
H10	0.000	1.258	-2.235
H11	0.000	-1.258	-2.235

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8259	1.8259	2.6598	2.6598	2.4262	2.4262	2.4262	2.4262	3.6987	3.6987
C2	1.8259		2.6825	1.5002	2.4082	1.0891	1.0891	3.4285	3.4285	2.2410	3.4307
C3	1.8259	2.6825		2.4082	1.5002	3.4285	3.4285	1.0891	1.0891	3.4307	2.2410
C4	2.6598	1.5002	2.4082		1.3230	2.1533	2.1533	3.1383	3.1383	1.0813	2.1206
C5	2.6598	2.4082	1.5002	1.3230		3.1383	3.1383	2.1533	2.1533	2.1206	1.0813
H6	2.4262	1.0891	3.4285	2.1533	3.1383		1.7600	4.3150	3.9397	2.6252	4.0989
H7	2.4262	1.0891	3.4285	2.1533	3.1383	1.7600		3.9397	4.3150	2.6252	4.0989
H8	2.4262	3.4285	1.0891	3.1383	2.1533	4.3150	3.9397		1.7600	4.0989	2.6252
H9	2.4262	3.4285	1.0891	3.1383	2.1533	3.9397	4.3150	1.7600		4.0989	2.6252
H10	3.6987	2.2410	3.4307	1.0813	2.1206	2.6252	2.6252	4.0989	4.0989		2.5153
H11	3.6987	3.4307	2.2410	2.1206	1.0813	4.0989	4.0989	2.6252	2.6252	2.5153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.784	S1	C2	H6	110.094
S1	C2	H7	110.094	S1	C3	C5	105.784
S1	C3	H8	110.094	S1	C3	H9	110.094
C2	S1	C3	94.544	C2	C4	C5	116.943
C2	C4	H10	119.596	C3	C5	C4	116.943
C3	C5	H11	119.596	C4	C2	H6	111.541
C4	C2	H7	111.541	C4	C5	H11	123.460
C5	C3	H8	111.541	C5	C3	H9	111.541
C5	C4	H10	123.460	H6	C2	H7	107.798
H8	C3	H9	107.798

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)

using model chemistry: CID/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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All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)