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	hartrees
Energy at 0K	-552.282434
Energy at 298.15K	-552.289104
Nuclear repulsion energy	217.203945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3088	8.01
2	A₁	2961	2914	0.62
3	A₁	1696	1669	5.66
4	A₁	1406	1383	7.63
5	A₁	1237	1218	0.01
6	A₁	1085	1067	0.29
7	A₁	974	958	0.08
8	A₁	729	718	2.11
9	A₁	510	502	0.02
10	A₂	2996	2948	0.00
11	A₂	1091	1073	0.00
12	A₂	934	919	0.00
13	A₂	914	899	0.00
14	A₂	375	369	0.00
15	B₁	2998	2950	7.71
16	B₁	1074	1057	9.44
17	B₁	857	843	0.01
18	B₁	658	648	38.93
19	B₁	91	89	4.40
20	B₂	3115	3065	0.51
21	B₂	2962	2914	45.58
22	B₂	1402	1380	0.39
23	B₂	1310	1289	1.41
24	B₂	1188	1169	7.76
25	B₂	971	955	10.00
26	B₂	806	793	0.10
27	B₂	654	643	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.233
C2	0.000	1.336	0.002
C3	0.000	-1.336	0.002
C4	0.000	0.664	-1.320
C5	0.000	-0.664	-1.320
H6	-0.888	1.980	0.139
H7	0.888	1.980	0.139
H8	0.888	-1.980	0.139
H9	-0.888	-1.980	0.139
H10	0.000	1.267	-2.234
H11	0.000	-1.267	-2.234

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8172	1.8172	2.6383	2.6383	2.4308	2.4308	2.4308	2.4308	3.6916	3.6916
C2	1.8172		2.6720	1.4823	2.3975	1.1059	1.1059	3.4359	3.4359	2.2367	3.4311
C3	1.8172	2.6720		2.3975	1.4823	3.4359	3.4359	1.1059	1.1059	3.4311	2.2367
C4	2.6383	1.4823	2.3975		1.3289	2.1559	2.1559	3.1482	3.1482	1.0948	2.1367
C5	2.6383	2.3975	1.4823	1.3289		3.1482	3.1482	2.1559	2.1559	2.1367	1.0948
H6	2.4308	1.1059	3.4359	2.1559	3.1482		1.7768	4.3408	3.9604	2.6321	4.1185
H7	2.4308	1.1059	3.4359	2.1559	3.1482	1.7768		3.9604	4.3408	2.6321	4.1185
H8	2.4308	3.4359	1.1059	3.1482	2.1559	4.3408	3.9604		1.7768	4.1185	2.6321
H9	2.4308	3.4359	1.1059	3.1482	2.1559	3.9604	4.3408	1.7768		4.1185	2.6321
H10	3.6916	2.2367	3.4311	1.0948	2.1367	2.6321	2.6321	4.1185	4.1185		2.5336
H11	3.6916	3.4311	2.2367	2.1367	1.0948	4.1185	4.1185	2.6321	2.6321	2.5336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.736	S1	C2	H6	110.137
S1	C2	H7	110.137	S1	C3	C5	105.736
S1	C3	H8	110.137	S1	C3	H9	110.137
C2	S1	C3	94.651	C2	C4	C5	116.939
C2	C4	H10	119.681	C3	C5	C4	116.939
C3	C5	H11	119.681	C4	C2	H6	111.986
C4	C2	H7	111.986	C4	C5	H11	123.380
C5	C3	H8	111.986	C5	C3	H9	111.986
C5	C4	H10	123.380	H6	C2	H7	106.897
H8	C3	H9	106.897

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

using model chemistry: LSDA/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	-0.166
2	C	-0.317
3	C	-0.317
4	C	-0.072
5	C	-0.072
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.134
11	H	0.134

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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