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	hartrees
Energy at 0K	-553.267016
Energy at 298.15K	-553.273967
HF Energy	-552.477587
Nuclear repulsion energy	217.568350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3103	4.10
2	A	3258	3077	0.47
3	A	3207	3029	3.82
4	A	3158	2982	12.99
5	A	3127	2953	10.82
6	A	3079	2908	22.23
7	A	1622	1532	7.61
8	A	1506	1423	0.76
9	A	1490	1407	2.48
10	A	1349	1274	0.47
11	A	1333	1259	3.24
12	A	1291	1219	15.62
13	A	1210	1143	2.01
14	A	1158	1094	0.43
15	A	1123	1061	1.02
16	A	1036	979	3.92
17	A	1017	960	2.53
18	A	945	893	2.58
19	A	927	875	0.65
20	A	874	826	1.07
21	A	809	764	22.07
22	A	709	669	7.04
23	A	701	662	28.78
24	A	660	624	12.49
25	A	496	469	0.49
26	A	408	385	2.22
27	A	189	178	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.066	-1.246	0.234
H2	-0.073	-1.445	1.308
H3	0.144	-2.170	-0.302
C4	-1.374	-0.574	-0.196
H5	-2.221	-0.996	0.349
H6	-1.556	-0.736	-1.266
C7	0.109	1.273	0.089
H8	0.481	2.284	0.184
C9	-1.177	0.896	0.066
H10	-2.000	1.595	0.137
S11	1.267	-0.039	-0.098

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0918	1.0892	1.5317	2.1720	2.1749	2.5298	3.5730	2.4188	3.4381	1.8287
H2	1.0918		1.7796	2.1707	2.3945	3.0539	2.9848	3.9342	2.8708	3.7849	2.3973
H3	1.0892	1.7796		2.2052	2.7197	2.4240	3.4658	4.4935	3.3588	4.3551	2.4171
C4	1.5317	2.1707	2.2052		1.0923	1.0973	2.3860	3.4285	1.5063	2.2822	2.6958
H5	2.1720	2.3945	2.7197	1.0923		1.7660	3.2631	4.2532	2.1798	2.6094	3.6440
H6	2.1749	3.0539	2.4240	1.0973	1.7660		2.9400	3.9206	2.1401	2.7564	3.1331
C7	2.5298	2.9848	3.4658	2.3860	3.2631	2.9400		1.0814	1.3401	2.1338	1.7599
H8	3.5730	3.9342	4.4935	3.4285	4.2532	3.9206	1.0814		2.1654	2.5751	2.4688
C9	2.4188	2.8708	3.3588	1.5063	2.1798	2.1401	1.3401	2.1654		1.0823	2.6212
H10	3.4381	3.7849	4.3551	2.2822	2.6094	2.7564	2.1338	2.5751	1.0823		3.6600
S11	1.8287	2.3973	2.4171	2.6958	3.6440	3.1331	1.7599	2.4688	2.6212	3.6600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.621	C1	C4	H6	110.551
C1	C4	C9	105.529	C1	S11	C7	89.631
H2	C1	H3	109.363	H2	C1	C4	110.543
H2	C1	S11	107.656	H3	C1	C4	113.494
H3	C1	S11	109.230	C4	C1	S11	106.351
C4	C9	C7	113.785	C4	C9	H10	122.845
H5	C4	H6	107.520	H5	C4	C9	113.077
H6	C4	C9	109.568	C7	C9	H10	123.142
H8	C7	C9	126.491	H8	C7	S11	118.703
C9	C7	S11	114.787

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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