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	hartrees
Energy at 0K	-553.265661
Energy at 298.15K	-553.272427
HF Energy	-552.480307
Nuclear repulsion energy	216.318391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3078	8.74
2	A₁	3107	2935	0.40
3	A₁	1695	1601	4.87
4	A₁	1511	1427	5.36
5	A₁	1304	1232	0.15
6	A₁	1143	1080	0.52
7	A₁	981	926	0.08
8	A₁	746	705	2.36
9	A₁	516	488	0.05
10	A₂	3158	2983	0.00
11	A₂	1162	1098	0.00
12	A₂	978	924	0.00
13	A₂	959	905	0.00
14	A₂	372	351	0.00
15	B₁	3160	2984	7.05
16	B₁	1147	1084	9.51
17	B₁	917	867	0.36
18	B₁	692	653	37.38
19	B₁	73	69	4.17
20	B₂	3235	3056	0.58
21	B₂	3109	2936	37.06
22	B₂	1508	1424	0.11
23	B₂	1366	1291	3.29
24	B₂	1260	1191	6.84
25	B₂	997	942	6.14
26	B₂	833	787	0.68
27	B₂	668	631	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.241
C2	0.000	1.345	0.004
C3	0.000	-1.345	0.004
C4	0.000	0.667	-1.332
C5	0.000	-0.667	-1.332
H6	-0.884	1.974	0.140
H7	0.884	1.974	0.140
H8	0.884	-1.974	0.140
H9	-0.884	-1.974	0.140
H10	0.000	1.262	-2.238
H11	0.000	-1.262	-2.238

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8269	1.8269	2.6579	2.6579	2.4265	2.4265	2.4265	2.4265	3.7008	3.7008
C2	1.8269		2.6901	1.4987	2.4156	1.0929	1.0929	3.4370	3.4370	2.2442	3.4390
C3	1.8269	2.6901		2.4156	1.4987	3.4370	3.4370	1.0929	1.0929	3.4390	2.2442
C4	2.6579	1.4987	2.4156		1.3342	2.1575	2.1575	3.1498	3.1498	1.0840	2.1313
C5	2.6579	2.4156	1.4987	1.3342		3.1498	3.1498	2.1575	2.1575	2.1313	1.0840
H6	2.4265	1.0929	3.4370	2.1575	3.1498		1.7672	4.3249	3.9474	2.6350	4.1118
H7	2.4265	1.0929	3.4370	2.1575	3.1498	1.7672		3.9474	4.3249	2.6350	4.1118
H8	2.4265	3.4370	1.0929	3.1498	2.1575	4.3249	3.9474		1.7672	4.1118	2.6350
H9	2.4265	3.4370	1.0929	3.1498	2.1575	3.9474	4.3249	1.7672		4.1118	2.6350
H10	3.7008	2.2442	3.4390	1.0840	2.1313	2.6350	2.6350	4.1118	4.1118		2.5241
H11	3.7008	3.4390	2.2442	2.1313	1.0840	4.1118	4.1118	2.6350	2.6350	2.5241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.691	S1	C2	H6	109.853
S1	C2	H7	109.853	S1	C3	C5	105.691
S1	C3	H8	109.853	S1	C3	H9	109.853
C2	S1	C3	94.825	C2	C4	C5	116.896
C2	C4	H10	119.815	C3	C5	C4	116.896
C3	C5	H11	119.815	C4	C2	H6	111.766
C4	C2	H7	111.766	C4	C5	H11	123.288
C5	C3	H8	111.766	C5	C3	H9	111.766
C5	C4	H10	123.288	H6	C2	H7	107.905
H8	C3	H9	107.905

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

using model chemistry: MP2/6-31G(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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All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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