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	hartrees
Energy at 0K	-553.167028
Energy at 298.15K	-553.173816
HF Energy	-552.465022
Nuclear repulsion energy	216.371799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3076	13.69
2	A₁	3138	2932	0.16
3	A₁	1726	1613	5.44
4	A₁	1551	1450	5.74
5	A₁	1346	1257	0.41
6	A₁	1170	1093	0.43
7	A₁	993	928	0.03
8	A₁	753	704	1.83
9	A₁	531	496	0.18
10	A₂	3190	2981	0.00
11	A₂	1186	1109	0.00
12	A₂	1006	940	0.00
13	A₂	953	890	0.00
14	A₂	365	341	0.00
15	B₁	3192	2983	18.38
16	B₁	1170	1093	10.60
17	B₁	948	886	0.29
18	B₁	693	648	40.87
19	B₁	66	62	4.45
20	B₂	3268	3054	1.96
21	B₂	3138	2932	54.97
22	B₂	1547	1446	0.50
23	B₂	1400	1309	2.43
24	B₂	1306	1220	7.51
25	B₂	1013	946	4.78
26	B₂	842	787	0.62
27	B₂	672	628	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.244
C2	0.000	1.341	0.004
C3	0.000	-1.341	0.004
C4	0.000	0.668	-1.334
C5	0.000	-0.668	-1.334
H6	-0.881	1.970	0.133
H7	0.881	1.970	0.133
H8	0.881	-1.970	0.133
H9	-0.881	-1.970	0.133
H10	0.000	1.262	-2.237
H11	0.000	-1.262	-2.237

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8269	1.8269	2.6631	2.6631	2.4272	2.4272	2.4272	2.4272	3.7031	3.7031
C2	1.8269		2.6825	1.4976	2.4135	1.0899	1.0899	3.4285	3.4285	2.2422	3.4351
C3	1.8269	2.6825		2.4135	1.4976	3.4285	3.4285	1.0899	1.0899	3.4351	2.2422
C4	2.6631	1.4976	2.4135		1.3354	2.1499	2.1499	3.1437	3.1437	1.0814	2.1309
C5	2.6631	2.4135	1.4976	1.3354		3.1437	3.1437	2.1499	2.1499	2.1309	1.0814
H6	2.4272	1.0899	3.4285	2.1499	3.1437		1.7623	4.3155	3.9393	2.6254	4.1034
H7	2.4272	1.0899	3.4285	2.1499	3.1437	1.7623		3.9393	4.3155	2.6254	4.1034
H8	2.4272	3.4285	1.0899	3.1437	2.1499	4.3155	3.9393		1.7623	4.1034	2.6254
H9	2.4272	3.4285	1.0899	3.1437	2.1499	3.9393	4.3155	1.7623		4.1034	2.6254
H10	3.7031	2.2422	3.4351	1.0814	2.1309	2.6254	2.6254	4.1034	4.1034		2.5246
H11	3.7031	3.4351	2.2422	2.1309	1.0814	4.1034	4.1034	2.6254	2.6254	2.5246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	106.037	S1	C2	H6	110.057
S1	C2	H7	110.057	S1	C3	C5	106.037
S1	C3	H8	110.057	S1	C3	H9	110.057
C2	S1	C3	94.471	C2	C4	C5	116.727
C2	C4	H10	119.919	C3	C5	C4	116.727
C3	C5	H11	119.919	C4	C2	H6	111.406
C4	C2	H7	111.406	C4	C5	H11	123.354
C5	C3	H8	111.406	C5	C3	H9	111.406
C5	C4	H10	123.354	H6	C2	H7	107.888
H8	C3	H9	107.888

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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

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