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	hartrees
Energy at 0K	-553.088494
Energy at 298.15K	-553.095469
HF Energy	-552.452041
Nuclear repulsion energy	217.185486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3098	6.46
2	A	3255	3070	1.00
3	A	3208	3025	7.74
4	A	3155	2975	20.67
5	A	3132	2953	13.56
6	A	3078	2903	27.84
7	A	1650	1556	7.55
8	A	1549	1460	0.78
9	A	1532	1444	2.49
10	A	1383	1304	0.68
11	A	1372	1294	3.66
12	A	1325	1250	17.08
13	A	1240	1170	2.06
14	A	1186	1119	0.22
15	A	1153	1087	1.57
16	A	1060	999	4.91
17	A	1040	980	2.51
18	A	957	902	2.46
19	A	913	861	0.84
20	A	895	844	1.82
21	A	822	775	21.23
22	A	721	680	5.68
23	A	698	659	27.94
24	A	664	626	24.73
25	A	510	481	0.68
26	A	411	388	2.73
27	A	189	178	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.071	-1.254	0.215
H2	-0.065	-1.510	1.277
H3	0.126	-2.153	-0.372
C4	-1.387	-0.567	-0.178
H5	-2.217	-0.970	0.413
H6	-1.622	-0.748	-1.236
C7	0.112	1.275	0.085
H8	0.490	2.287	0.178
C9	-1.176	0.904	0.057
H10	-2.001	1.606	0.117
S11	1.276	-0.041	-0.091

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0928	1.0910	1.5353	2.1732	2.1828	2.5386	3.5851	2.4290	3.4521	1.8386
H2	1.0928		1.7799	2.1800	2.3807	3.0527	3.0339	3.9910	2.9234	3.8477	2.4138
H3	1.0910	1.7799		2.2002	2.7390	2.4031	3.4577	4.4883	3.3495	4.3470	2.4213
C4	1.5353	2.1800	2.2002		1.0952	1.0991	2.3891	3.4342	1.5042	2.2778	2.7161
H5	2.1732	2.3807	2.7390	1.0952		1.7668	3.2510	4.2411	2.1728	2.6023	3.6493
H6	2.1828	3.0527	2.4031	1.0991	1.7668		2.9739	3.9587	2.1446	2.7422	3.1956
C7	2.5386	3.0339	3.4577	2.3891	3.2510	2.9739		1.0844	1.3404	2.1397	1.7654
H8	3.5851	3.9910	4.4883	3.4342	4.2411	3.9587	1.0844		2.1683	2.5832	2.4716
C9	2.4290	2.9234	3.3495	1.5042	2.1728	2.1446	1.3404	2.1683		1.0861	2.6316
H10	3.4521	3.8477	4.3470	2.2778	2.6023	2.7422	2.1397	2.5832	1.0861		3.6742
S11	1.8386	2.4138	2.4213	2.7161	3.6493	3.1956	1.7654	2.4716	2.6316	3.6742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.291	C1	C4	H6	110.820
C1	C4	C9	106.094	C1	S11	C7	89.534
H2	C1	H3	109.184	H2	C1	C4	110.977
H2	C1	S11	108.152	H3	C1	C4	112.717
H3	C1	S11	108.783	C4	C1	S11	106.885
C4	C9	C7	114.134	C4	C9	H10	122.309
H5	C4	H6	107.252	H5	C4	C9	112.465
H6	C4	C9	109.965	C7	C9	H10	123.384
H8	C7	C9	126.496	H8	C7	S11	118.322
C9	C7	S11	115.163

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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