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	hartrees
Energy at 0K	-553.168268
Energy at 298.15K	-553.175268
HF Energy	-552.462307
Nuclear repulsion energy	217.675776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3104	7.24
2	A	3293	3077	0.74
3	A	3238	3026	8.90
4	A	3188	2978	20.34
5	A	3156	2949	16.70
6	A	3106	2902	30.36
7	A	1656	1547	8.34
8	A	1544	1443	0.56
9	A	1526	1426	1.82
10	A	1385	1294	0.52
11	A	1372	1282	4.17
12	A	1326	1239	15.80
13	A	1241	1159	1.76
14	A	1185	1108	0.28
15	A	1151	1075	1.43
16	A	1056	986	4.75
17	A	1038	970	2.30
18	A	957	894	2.11
19	A	927	866	1.16
20	A	894	835	1.30
21	A	822	768	20.51
22	A	720	673	6.13
23	A	701	655	27.30
24	A	665	622	19.37
25	A	510	476	0.65
26	A	412	385	2.52
27	A	190	178	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.065	-1.243	0.234
H2	-0.079	-1.451	1.303
H3	0.139	-2.164	-0.306
C4	-1.371	-0.576	-0.196
H5	-2.215	-1.000	0.348
H6	-1.551	-0.738	-1.263
C7	0.106	1.272	0.086
H8	0.471	2.282	0.187
C9	-1.180	0.894	0.066
H10	-2.003	1.589	0.136
S11	1.269	-0.037	-0.097

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0890	1.0865	1.5289	2.1672	2.1694	2.5255	3.5660	2.4169	3.4338	1.8281
H2	1.0890		1.7732	2.1637	2.3832	3.0430	2.9879	3.9344	2.8708	3.7822	2.4027
H3	1.0865	1.7732		2.1943	2.7059	2.4096	3.4586	4.4857	3.3511	4.3439	2.4176
C4	1.5289	2.1637	2.1943		1.0895	1.0945	2.3822	3.4214	1.5050	2.2794	2.6962
H5	2.1672	2.3832	2.7059	1.0895		1.7618	3.2581	4.2438	2.1765	2.6061	3.6416
H6	2.1694	3.0430	2.4096	1.0945	1.7618		2.9332	3.9126	2.1367	2.7524	3.1308
C7	2.5255	2.9879	3.4586	2.3822	3.2581	2.9332		1.0786	1.3405	2.1333	1.7609
H8	3.5660	3.9344	4.4857	3.4214	4.2438	3.9126	1.0786		2.1603	2.5698	2.4692
C9	2.4169	2.8708	3.3511	1.5050	2.1765	2.1367	1.3405	2.1603		1.0796	2.6253
H10	3.4338	3.7822	4.3439	2.2794	2.6061	2.7524	2.1333	2.5698	1.0796		3.6615
S11	1.8281	2.4027	2.4176	2.6962	3.6416	3.1308	1.7609	2.4692	2.6253	3.6615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.598	C1	C4	H6	110.474
C1	C4	C9	105.617	C1	S11	C7	89.424
H2	C1	H3	109.189	H2	C1	C4	110.351
H2	C1	S11	108.224	H3	C1	C4	112.974
H3	C1	S11	109.444	C4	C1	S11	106.526
C4	C9	C7	113.562	C4	C9	H10	122.908
H5	C4	H6	107.548	H5	C4	C9	113.071
H6	C4	C9	109.553	C7	C9	H10	123.291
H8	C7	C9	126.164	H8	C7	S11	118.842
C9	C7	S11	114.987

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

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

States and conformations

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