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	hartrees
Energy at 0K	-553.173541
Energy at 298.15K	-553.180519
HF Energy	-552.500849
Nuclear repulsion energy	217.396598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3091	8.33
2	A	3227	3067	0.57
3	A	3180	3022	10.00
4	A	3136	2980	20.28
5	A	3099	2945	20.78
6	A	3052	2901	33.40
7	A	1616	1536	8.99
8	A	1520	1445	1.90
9	A	1503	1429	4.14
10	A	1362	1294	2.14
11	A	1358	1291	5.08
12	A	1308	1243	20.12
13	A	1225	1164	2.48
14	A	1178	1120	0.26
15	A	1131	1075	1.85
16	A	1045	993	7.00
17	A	1028	977	3.60
18	A	947	900	2.94
19	A	898	853	0.38
20	A	883	839	2.53
21	A	814	774	24.68
22	A	711	675	3.45
23	A	685	651	23.60
24	A	649	617	44.74
25	A	505	480	1.16
26	A	411	391	2.60
27	A	205	195	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.251	0.225
H2	-0.067	-1.486	1.292
H3	0.132	-2.156	-0.348
C4	-1.384	-0.571	-0.185
H5	-2.220	-0.974	0.395
H6	-1.604	-0.749	-1.246
C7	0.111	1.273	0.090
H8	0.488	2.285	0.187
C9	-1.178	0.902	0.057
H10	-2.004	1.604	0.117
S11	1.275	-0.040	-0.095

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0922	1.0903	1.5355	2.1747	2.1839	2.5336	3.5795	2.4266	3.4500	1.8371
H2	1.0922		1.7830	2.1797	2.3874	3.0569	3.0140	3.9680	2.9081	3.8310	2.4111
H3	1.0903	1.7830		2.1991	2.7348	2.4073	3.4567	4.4871	3.3506	4.3490	2.4180
C4	1.5355	2.1797	2.1991		1.0945	1.0987	2.3893	3.4348	1.5062	2.2815	2.7124
H5	2.1747	2.3874	2.7348	1.0945		1.7678	3.2518	4.2424	2.1722	2.6021	3.6502
H6	2.1839	3.0569	2.4073	1.0987	1.7678		2.9691	3.9544	2.1459	2.7492	3.1799
C7	2.5336	3.0140	3.4567	2.3893	3.2518	2.9691		1.0844	1.3415	2.1406	1.7643
H8	3.5795	3.9680	4.4871	3.4348	4.2424	3.9544	1.0844		2.1694	2.5844	2.4706
C9	2.4266	2.9081	3.3506	1.5062	2.1722	2.1459	1.3415	2.1694		1.0861	2.6313
H10	3.4500	3.8310	4.3490	2.2815	2.6021	2.7492	2.1406	2.5844	1.0861		3.6737
S11	1.8371	2.4111	2.4180	2.7124	3.6502	3.1799	1.7643	2.4706	2.6313	3.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.440	C1	C4	H6	110.919
C1	C4	C9	105.835	C1	S11	C7	89.394
H2	C1	H3	109.557	H2	C1	C4	110.966
H2	C1	S11	108.085	H3	C1	C4	112.652
H3	C1	S11	108.682	C4	C1	S11	106.737
C4	C9	C7	113.957	C4	C9	H10	122.489
H5	C4	H6	107.421	H5	C4	C9	112.319
H6	C4	C9	109.953	C7	C9	H10	123.379
H8	C7	C9	126.502	H8	C7	S11	118.317
C9	C7	S11	115.151

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: MP2/6-311G*

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, 2,3-dihydro-)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)