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	hartrees
Energy at 0K	-550.228453
Energy at 298.15K	-550.235253
HF Energy	-549.749161
Nuclear repulsion energy	213.823522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3081	10.14
2	A₁	3102	2951	0.36
3	A₁	1674	1593	1.32
4	A₁	1582	1505	8.69
5	A₁	1329	1264	0.33
6	A₁	1205	1147	0.58
7	A₁	930	885	0.16
8	A₁	715	680	3.14
9	A₁	534	508	0.06
10	A₂	3147	2994	0.00
11	A₂	1215	1156	0.00
12	A₂	1016	967	0.00
13	A₂	965	918	0.00
14	A₂	376	357	0.00
15	B₁	3149	2996	15.49
16	B₁	1201	1142	8.57
17	B₁	958	911	0.17
18	B₁	706	672	57.53
19	B₁	84	80	4.65
20	B₂	3210	3054	1.66
21	B₂	3103	2952	36.50
22	B₂	1585	1507	0.00
23	B₂	1409	1341	6.08
24	B₂	1303	1239	3.72
25	B₂	957	910	6.37
26	B₂	843	802	0.57
27	B₂	639	608	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.260
C2	0.000	1.361	0.005
C3	0.000	-1.361	0.005
C4	0.000	0.670	-1.354
C5	0.000	-0.670	-1.354
H6	-0.892	1.983	0.136
H7	0.892	1.983	0.136
H8	0.892	-1.983	0.136
H9	-0.892	-1.983	0.136
H10	0.000	1.274	-2.257
H11	0.000	-1.274	-2.257

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8519	1.8519	2.6993	2.6993	2.4474	2.4474	2.4474	2.4474	3.7405	3.7405
C2	1.8519		2.7230	1.5250	2.4446	1.0945	1.0945	3.4634	3.4634	2.2632	3.4728
C3	1.8519	2.7230		2.4446	1.5250	3.4634	3.4634	1.0945	1.0945	3.4728	2.2632
C4	2.6993	1.5250	2.4446		1.3406	2.1769	2.1769	3.1709	3.1709	1.0855	2.1434
C5	2.6993	2.4446	1.5250	1.3406		3.1709	3.1709	2.1769	2.1769	2.1434	1.0855
H6	2.4474	1.0945	3.4634	2.1769	3.1709		1.7832	4.3478	3.9653	2.6498	4.1383
H7	2.4474	1.0945	3.4634	2.1769	3.1709	1.7832		3.9653	4.3478	2.6498	4.1383
H8	2.4474	3.4634	1.0945	3.1709	2.1769	4.3478	3.9653		1.7832	4.1383	2.6498
H9	2.4474	3.4634	1.0945	3.1709	2.1769	3.9653	4.3478	1.7832		4.1383	2.6498
H10	3.7405	2.2632	3.4728	1.0855	2.1434	2.6498	2.6498	4.1383	4.1383		2.5481
H11	3.7405	3.4728	2.2632	2.1434	1.0855	4.1383	4.1383	2.6498	2.6498	2.5481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.725	S1	C2	H6	109.636
S1	C2	H7	109.636	S1	C3	C5	105.725
S1	C3	H8	109.636	S1	C3	H9	109.636
C2	S1	C3	94.646	C2	C4	C5	116.952
C2	C4	H10	119.256	C3	C5	C4	116.952
C3	C5	H11	119.256	C4	C2	H6	111.343
C4	C2	H7	111.343	C4	C5	H11	123.792
C5	C3	H8	111.343	C5	C3	H9	111.343
C5	C4	H10	123.792	H6	C2	H7	109.100
H8	C3	H9	109.100

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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