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	hartrees
Energy at 0K	-550.229736
Energy at 298.15K	-550.236641
HF Energy	-549.748654
Nuclear repulsion energy	214.860575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3104	6.54
2	A	3230	3073	0.57
3	A	3188	3033	7.98
4	A	3142	2989	16.15
5	A	3121	2969	11.05
6	A	3080	2930	20.81
7	A	1611	1532	5.00
8	A	1577	1500	2.46
9	A	1564	1488	1.58
10	A	1387	1319	1.32
11	A	1371	1304	3.42
12	A	1349	1284	16.90
13	A	1253	1192	1.00
14	A	1209	1150	0.19
15	A	1188	1130	1.14
16	A	1055	1004	3.85
17	A	982	934	5.05
18	A	938	893	1.39
19	A	912	868	2.50
20	A	876	833	1.05
21	A	799	760	17.95
22	A	711	676	39.14
23	A	693	659	28.65
24	A	659	627	3.96
25	A	519	493	0.70
26	A	407	387	2.85
27	A	148	141	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.064	-1.276	0.201
H2	-0.058	-1.550	1.259
H3	0.125	-2.159	-0.413
C4	-1.413	-0.574	-0.169
H5	-2.223	-0.969	0.453
H6	-1.660	-0.757	-1.224
C7	0.115	1.287	0.076
H8	0.488	2.300	0.166
C9	-1.181	0.921	0.057
H10	-2.003	1.625	0.118
S11	1.287	-0.040	-0.085

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0930	1.0917	1.5652	2.1956	2.2015	2.5726	3.6184	2.4693	3.4909	1.8533
H2	1.0930		1.7889	2.1972	2.3825	3.0593	3.0785	4.0388	2.9686	3.8944	2.4281
H3	1.0917	1.7889		2.2215	2.7710	2.4099	3.4808	4.5110	3.3784	4.3739	2.4394
C4	1.5652	2.1972	2.2215		1.0949	1.0984	2.4204	3.4621	1.5304	2.2955	2.7532
H5	2.1956	2.3825	2.7710	1.0949		1.7814	3.2703	4.2562	2.1944	2.6248	3.6702
H6	2.2015	3.0593	2.4099	1.0984	1.7814		3.0026	3.9858	2.1647	2.7557	3.2390
C7	2.5726	3.0785	3.4808	2.4204	3.2703	3.0026		1.0830	1.3460	2.1447	1.7774
H8	3.6184	4.0388	4.5110	3.4621	4.2562	3.9858	1.0830		2.1672	2.5811	2.4844
C9	2.4693	2.9686	3.3784	1.5304	2.1944	2.1647	1.3460	2.1672		1.0842	2.6514
H10	3.4909	3.8944	4.3739	2.2955	2.6248	2.7557	2.1447	2.5811	1.0842		3.6923
S11	1.8533	2.4281	2.4394	2.7532	3.6702	3.2390	1.7774	2.4844	2.6514	3.6923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.998	C1	C4	H6	110.250
C1	C4	C9	105.816	C1	S11	C7	90.210
H2	C1	H3	109.940	H2	C1	C4	110.232
H2	C1	S11	108.211	H3	C1	C4	112.239
H3	C1	S11	109.099	C4	C1	S11	106.992
C4	C9	C7	114.441	C4	C9	H10	121.862
H5	C4	H6	108.627	H5	C4	C9	112.359
H6	C4	C9	109.772	C7	C9	H10	123.538
H8	C7	C9	125.956	H8	C7	S11	118.549
C9	C7	S11	115.489

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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