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	hartrees
Energy at 0K	-553.019801
Energy at 298.15K	-553.026885
HF Energy	-552.453345
Nuclear repulsion energy	217.596809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3100	8.26
2	A	3321	3068	2.13
3	A	3265	3016	10.78
4	A	3209	2964	37.34
5	A	3194	2951	8.26
6	A	3143	2903	33.39
7	A	1765	1630	6.98
8	A	1592	1470	0.73
9	A	1572	1452	2.27
10	A	1436	1327	0.45
11	A	1416	1308	2.58
12	A	1370	1265	16.46
13	A	1286	1188	2.43
14	A	1223	1129	0.42
15	A	1191	1100	0.83
16	A	1090	1006	5.66
17	A	1063	982	2.77
18	A	990	915	1.13
19	A	973	899	2.46
20	A	916	846	1.06
21	A	843	778	19.65
22	A	751	694	17.55
23	A	733	677	30.94
24	A	693	640	10.25
25	A	531	491	0.62
26	A	426	394	2.13
27	A	173	160	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	-1.255	0.210
H2	-0.051	-1.511	1.267
H3	0.142	-2.153	-0.368
C4	-1.376	-0.578	-0.174
H5	-2.200	-0.987	0.411
H6	-1.610	-0.756	-1.228
C7	0.097	1.277	0.081
H8	0.457	2.289	0.177
C9	-1.173	0.897	0.056
H10	-2.001	1.587	0.127
S11	1.269	-0.032	-0.089

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0879	1.0859	1.5331	2.1709	2.1756	2.5398	3.5807	2.4297	3.4451	1.8270
H2	1.0879		1.7672	2.1685	2.3715	3.0370	3.0336	3.9859	2.9195	3.8338	2.4019
H3	1.0859	1.7672		2.1959	2.7299	2.4001	3.4595	4.4861	3.3482	4.3386	2.4179
C4	1.5331	2.1685	2.1959		1.0898	1.0937	2.3826	3.4213	1.5066	2.2735	2.7024
H5	2.1709	2.3715	2.7299	1.0898		1.7569	3.2415	4.2243	2.1742	2.5967	3.6325
H6	2.1756	3.0370	2.4001	1.0937	1.7569		2.9595	3.9392	2.1378	2.7343	3.1798
C7	2.5398	3.0336	3.4595	2.3826	3.2415	2.9595		1.0784	1.3258	2.1209	1.7655
H8	3.5807	3.9859	4.4861	3.4213	4.2243	3.9392	1.0784		2.1474	2.5571	2.4729
C9	2.4297	2.9195	3.3482	1.5066	2.1742	2.1378	1.3258	2.1474		1.0800	2.6169
H10	3.4451	3.8338	4.3386	2.2735	2.5967	2.7343	2.1209	2.5571	1.0800		3.6551
S11	1.8270	2.4019	2.4179	2.7024	3.6325	3.1798	1.7655	2.4729	2.6169	3.6551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.581	C1	C4	H6	110.723
C1	C4	C9	106.126	C1	S11	C7	89.960
H2	C1	H3	108.767	H2	C1	C4	110.504
H2	C1	S11	108.296	H3	C1	C4	112.843
H3	C1	S11	109.572	C4	C1	S11	106.753
C4	C9	C7	114.376	C4	C9	H10	122.166
H5	C4	H6	107.142	H5	C4	C9	112.741
H6	C4	C9	109.569	C7	C9	H10	123.337
H8	C7	C9	126.241	H8	C7	S11	118.817
C9	C7	S11	114.933

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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