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	hartrees
Energy at 0K	-553.367033
Energy at 298.15K	-553.373753
HF Energy	-552.504315
Nuclear repulsion energy	216.099389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3062	14.78
2	A₁	3090	2927	0.34
3	A₁	1696	1606	5.23
4	A₁	1527	1446	7.54
5	A₁	1334	1264	0.00
6	A₁	1155	1094	0.18
7	A₁	985	933	0.17
8	A₁	748	708	2.15
9	A₁	528	500	0.25
10	A₂	3140	2974	0.00
11	A₂	1180	1117	0.00
12	A₂	998	945	0.00
13	A₂	924	875	0.00
14	A₂	361	342	0.00
15	B₁	3141	2975	16.99
16	B₁	1163	1101	16.62
17	B₁	935	886	0.05
18	B₁	674	639	61.23
19	B₁	49	46	4.93
20	B₂	3209	3040	2.49
21	B₂	3091	2927	56.89
22	B₂	1522	1441	0.25
23	B₂	1377	1304	3.50
24	B₂	1299	1231	10.48
25	B₂	1002	949	6.02
26	B₂	837	792	0.49
27	B₂	667	632	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.244
C2	0.000	1.343	0.005
C3	0.000	-1.343	0.005
C4	0.000	0.669	-1.335
C5	0.000	-0.669	-1.335
H6	-0.886	1.971	0.133
H7	0.886	1.971	0.133
H8	0.886	-1.971	0.133
H9	-0.886	-1.971	0.133
H10	0.000	1.264	-2.244
H11	0.000	-1.264	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8272	1.8272	2.6646	2.6646	2.4298	2.4298	2.4298	2.4298	3.7105	3.7105
C2	1.8272		2.6858	1.5004	2.4172	1.0936	1.0936	3.4325	3.4325	2.2509	3.4434
C3	1.8272	2.6858		2.4172	1.5004	3.4325	3.4325	1.0936	1.0936	3.4434	2.2509
C4	2.6646	1.5004	2.4172		1.3372	2.1533	2.1533	3.1476	3.1476	1.0868	2.1358
C5	2.6646	2.4172	1.5004	1.3372		3.1476	3.1476	2.1533	2.1533	2.1358	1.0868
H6	2.4298	1.0936	3.4325	2.1533	3.1476		1.7724	4.3217	3.9415	2.6338	4.1112
H7	2.4298	1.0936	3.4325	2.1533	3.1476	1.7724		3.9415	4.3217	2.6338	4.1112
H8	2.4298	3.4325	1.0936	3.1476	2.1533	4.3217	3.9415		1.7724	4.1112	2.6338
H9	2.4298	3.4325	1.0936	3.1476	2.1533	3.9415	4.3217	1.7724		4.1112	2.6338
H10	3.7105	2.2509	3.4434	1.0868	2.1358	2.6338	2.6338	4.1112	4.1112		2.5281
H11	3.7105	3.4434	2.2509	2.1358	1.0868	4.1112	4.1112	2.6338	2.6338	2.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.990	S1	C2	H6	110.039
S1	C2	H7	110.039	S1	C3	C5	105.990
S1	C3	H8	110.039	S1	C3	H9	110.039
C2	S1	C3	94.608	C2	C4	C5	116.706
C2	C4	H10	120.071	C3	C5	C4	116.706
C3	C5	H11	120.071	C4	C2	H6	111.253
C4	C2	H7	111.253	C4	C5	H11	123.223
C5	C3	H8	111.253	C5	C3	H9	111.253
C5	C4	H10	123.223	H6	C2	H7	108.265
H8	C3	H9	108.265

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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