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	hartrees
Energy at 0K	-553.189112
Energy at 298.15K	-553.195894
HF Energy	-552.468709
Nuclear repulsion energy	215.623138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3088	17.47
2	A₁	3126	2945	0.10
3	A₁	1748	1647	9.22
4	A₁	1548	1458	5.64
5	A₁	1357	1278	0.67
6	A₁	1175	1107	0.37
7	A₁	987	930	0.05
8	A₁	747	704	1.54
9	A₁	531	501	0.26
10	A₂	3170	2987	0.00
11	A₂	1168	1101	0.00
12	A₂	1009	951	0.00
13	A₂	951	896	0.00
14	A₂	366	345	0.00
15	B₁	3171	2988	14.75
16	B₁	1154	1088	14.22
17	B₁	953	898	1.55
18	B₁	687	647	51.90
19	B₁	63	59	4.72
20	B₂	3253	3066	4.14
21	B₂	3126	2945	62.67
22	B₂	1542	1453	0.10
23	B₂	1409	1327	2.36
24	B₂	1320	1244	9.28
25	B₂	1008	950	4.78
26	B₂	845	796	0.63
27	B₂	670	632	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.250
C2	0.000	1.347	0.004
C3	0.000	-1.347	0.004
C4	0.000	0.668	-1.340
C5	0.000	-0.668	-1.340
H6	-0.883	1.975	0.131
H7	0.883	1.975	0.131
H8	0.883	-1.975	0.131
H9	-0.883	-1.975	0.131
H10	0.000	1.264	-2.244
H11	0.000	-1.264	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8344	1.8344	2.6743	2.6743	2.4353	2.4353	2.4353	2.4353	3.7151	3.7151
C2	1.8344		2.6933	1.5056	2.4216	1.0910	1.0910	3.4391	3.4391	2.2493	3.4450
C3	1.8344	2.6933		2.4216	1.5056	3.4391	3.4391	1.0910	1.0910	3.4450	2.2493
C4	2.6743	1.5056	2.4216		1.3358	2.1566	2.1566	3.1506	3.1506	1.0828	2.1329
C5	2.6743	2.4216	1.5056	1.3358		3.1506	3.1506	2.1566	2.1566	2.1329	1.0828
H6	2.4353	1.0910	3.4391	2.1566	3.1506		1.7658	4.3263	3.9495	2.6314	4.1120
H7	2.4353	1.0910	3.4391	2.1566	3.1506	1.7658		3.9495	4.3263	2.6314	4.1120
H8	2.4353	3.4391	1.0910	3.1506	2.1566	4.3263	3.9495		1.7658	4.1120	2.6314
H9	2.4353	3.4391	1.0910	3.1506	2.1566	3.9495	4.3263	1.7658		4.1120	2.6314
H10	3.7151	2.2493	3.4450	1.0828	2.1329	2.6314	2.6314	4.1120	4.1120		2.5281
H11	3.7151	3.4450	2.2493	2.1329	1.0828	4.1120	4.1120	2.6314	2.6314	2.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.972	S1	C2	H6	110.098
S1	C2	H7	110.098	S1	C3	C5	105.972
S1	C3	H8	110.098	S1	C3	H9	110.098
C2	S1	C3	94.463	C2	C4	C5	116.796
C2	C4	H10	119.796	C3	C5	C4	116.796
C3	C5	H11	119.796	C4	C2	H6	111.313
C4	C2	H7	111.313	C4	C5	H11	123.407
C5	C3	H8	111.313	C5	C3	H9	111.313
C5	C4	H10	123.407	H6	C2	H7	108.055
H8	C3	H9	108.055

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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