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	hartrees
Energy at 0K	-553.820443
Energy at 298.15K	-553.827092
Nuclear repulsion energy	214.909767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3099	16.72
2	A₁	2962	2932	0.19
3	A₁	1665	1648	6.81
4	A₁	1429	1415	6.09
5	A₁	1241	1228	0.68
6	A₁	1098	1087	0.33
7	A₁	949	939	0.03
8	A₁	701	694	2.41
9	A₁	499	494	0.00
10	A₂	2996	2965	0.00
11	A₂	1099	1087	0.00
12	A₂	931	921	0.00
13	A₂	917	907	0.00
14	A₂	370	366	0.00
15	B₁	2998	2967	16.27
16	B₁	1086	1075	9.41
17	B₁	867	858	0.06
18	B₁	660	653	35.19
19	B₁	101	100	3.99
20	B₂	3108	3076	2.88
21	B₂	2963	2932	62.89
22	B₂	1426	1411	0.24
23	B₂	1313	1300	1.86
24	B₂	1194	1182	7.12
25	B₂	956	946	8.30
26	B₂	797	789	0.29
27	B₂	629	622	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.251
C2	0.000	1.353	-0.001
C3	0.000	-1.353	-0.001
C4	0.000	0.669	-1.338
C5	0.000	-0.669	-1.338
H6	-0.890	1.992	0.138
H7	0.890	1.992	0.138
H8	0.890	-1.992	0.138
H9	-0.890	-1.992	0.138
H10	0.000	1.272	-2.251
H11	0.000	-1.272	-2.251

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8434	1.8434	2.6741	2.6741	2.4498	2.4498	2.4498	2.4498	3.7257	3.7257
C2	1.8434		2.7058	1.5018	2.4239	1.1046	1.1046	3.4644	3.4644	2.2511	3.4572
C3	1.8434	2.7058		2.4239	1.5018	3.4644	3.4644	1.1046	1.1046	3.4572	2.2511
C4	2.6741	1.5018	2.4239		1.3378	2.1727	2.1727	3.1705	3.1705	1.0941	2.1450
C5	2.6741	2.4239	1.5018	1.3378		3.1705	3.1705	2.1727	2.1727	2.1450	1.0941
H6	2.4498	1.1046	3.4644	2.1727	3.1705		1.7797	4.3642	3.9848	2.6485	4.1416
H7	2.4498	1.1046	3.4644	2.1727	3.1705	1.7797		3.9848	4.3642	2.6485	4.1416
H8	2.4498	3.4644	1.1046	3.1705	2.1727	4.3642	3.9848		1.7797	4.1416	2.6485
H9	2.4498	3.4644	1.1046	3.1705	2.1727	3.9848	4.3642	1.7797		4.1416	2.6485
H10	3.7257	2.2511	3.4572	1.0941	2.1450	2.6485	2.6485	4.1416	4.1416		2.5444
H11	3.7257	3.4572	2.2511	2.1450	1.0941	4.1416	4.1416	2.6485	2.6485	2.5444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.690	S1	C2	H6	109.858
S1	C2	H7	109.858	S1	C3	C5	105.690
S1	C3	H8	109.858	S1	C3	H9	109.858
C2	S1	C3	94.431	C2	C4	C5	117.094
C2	C4	H10	119.443	C3	C5	C4	117.094
C3	C5	H11	119.443	C4	C2	H6	112.050
C4	C2	H7	112.050	C4	C5	H11	123.463
C5	C3	H8	112.050	C5	C3	H9	112.050
C5	C4	H10	123.463	H6	C2	H7	107.343
H8	C3	H9	107.343

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

using model chemistry: PBEPBE/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	-0.138
2	C	-0.277
3	C	-0.277
4	C	-0.059
5	C	-0.059
6	H	0.147
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.111
11	H	0.111

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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