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	hartrees
Energy at 0K	-554.300006
Energy at 298.15K	-554.306801
HF Energy	-554.300006
Nuclear repulsion energy	215.605010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3077	15.75
2	A₁	3030	2932	0.48
3	A₁	1701	1646	9.29
4	A₁	1488	1440	6.36
5	A₁	1288	1246	0.19
6	A₁	1144	1107	0.60
7	A₁	956	925	0.19
8	A₁	705	682	2.47
9	A₁	511	495	0.00
10	A₂	3058	2959	0.00
11	A₂	1152	1115	0.00
12	A₂	980	948	0.00
13	A₂	952	921	0.00
14	A₂	388	375	0.00
15	B₁	3059	2960	12.92
16	B₁	1135	1098	11.07
17	B₁	903	874	0.97
18	B₁	684	662	46.51
19	B₁	104	101	4.03
20	B₂	3158	3055	3.83
21	B₂	3031	2932	68.17
22	B₂	1485	1436	0.19
23	B₂	1369	1325	3.09
24	B₂	1251	1210	4.13
25	B₂	969	937	9.88
26	B₂	826	799	0.73
27	B₂	631	611	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.250
C2	0.000	1.351	-0.001
C3	0.000	-1.351	-0.001
C4	0.000	0.663	-1.335
C5	0.000	-0.663	-1.335
H6	-0.882	1.980	0.130
H7	0.882	1.980	0.130
H8	0.882	-1.980	0.130
H9	-0.882	-1.980	0.130
H10	0.000	1.257	-2.240
H11	0.000	-1.257	-2.240

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8408	1.8408	2.6683	2.6683	2.4397	2.4397	2.4397	2.4397	3.7094	3.7094
C2	1.8408		2.7016	1.5012	2.4154	1.0910	1.0910	3.4481	3.4481	2.2415	3.4372
C3	1.8408	2.7016		2.4154	1.5012	3.4481	3.4481	1.0910	1.0910	3.4372	2.2415
C4	2.6683	1.5012	2.4154		1.3253	2.1583	2.1583	3.1475	3.1475	1.0828	2.1221
C5	2.6683	2.4154	1.5012	1.3253		3.1475	3.1475	2.1583	2.1583	2.1221	1.0828
H6	2.4397	1.0910	3.4481	2.1583	3.1475		1.7634	4.3350	3.9601	2.6302	4.1074
H7	2.4397	1.0910	3.4481	2.1583	3.1475	1.7634		3.9601	4.3350	2.6302	4.1074
H8	2.4397	3.4481	1.0910	3.1475	2.1583	4.3350	3.9601		1.7634	4.1074	2.6302
H9	2.4397	3.4481	1.0910	3.1475	2.1583	3.9601	4.3350	1.7634		4.1074	2.6302
H10	3.7094	2.2415	3.4372	1.0828	2.1221	2.6302	2.6302	4.1074	4.1074		2.5133
H11	3.7094	3.4372	2.2415	2.1221	1.0828	4.1074	4.1074	2.6302	2.6302	2.5133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.507	S1	C2	H6	109.994
S1	C2	H7	109.994	S1	C3	C5	105.507
S1	C3	H8	109.994	S1	C3	H9	109.994
C2	S1	C3	94.416	C2	C4	C5	117.285
C2	C4	H10	119.445	C3	C5	C4	117.285
C3	C5	H11	119.445	C4	C2	H6	111.762
C4	C2	H7	111.762	C4	C5	H11	123.270
C5	C3	H8	111.762	C5	C3	H9	111.762
C5	C4	H10	123.270	H6	C2	H7	107.824
H8	C3	H9	107.824

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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