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	hartrees
Energy at 0K	-553.179142
Energy at 298.15K	-553.186144
HF Energy	-552.466143
Nuclear repulsion energy	217.598036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3109	6.60
2	A	3283	3083	0.89
3	A	3226	3030	8.38
4	A	3179	2986	18.99
5	A	3141	2950	19.64
6	A	3092	2904	33.50
7	A	1634	1534	14.12
8	A	1528	1435	1.03
9	A	1510	1419	3.21
10	A	1378	1294	0.77
11	A	1363	1280	4.02
12	A	1319	1239	18.15
13	A	1228	1153	2.08
14	A	1169	1098	0.63
15	A	1144	1075	1.79
16	A	1052	988	5.74
17	A	1034	971	3.09
18	A	952	894	2.75
19	A	920	864	0.81
20	A	894	839	1.15
21	A	820	770	23.89
22	A	716	672	6.26
23	A	695	653	36.01
24	A	661	621	31.42
25	A	510	479	0.67
26	A	411	386	2.12
27	A	200	187	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	-1.242	0.239
H2	-0.084	-1.442	1.311
H3	0.136	-2.167	-0.296
C4	-1.371	-0.575	-0.200
H5	-2.219	-0.999	0.338
H6	-1.541	-0.736	-1.270
C7	0.109	1.272	0.088
H8	0.475	2.283	0.189
C9	-1.181	0.895	0.067
H10	-2.002	1.593	0.139
S11	1.268	-0.039	-0.098

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0901	1.0872	1.5295	2.1685	2.1695	2.5249	3.5669	2.4166	3.4351	1.8287
H2	1.0901		1.7761	2.1650	2.3875	3.0461	2.9825	3.9295	2.8651	3.7768	2.4045
H3	1.0872	1.7761		2.1942	2.7039	2.4104	3.4605	4.4891	3.3530	4.3479	2.4189
C4	1.5295	2.1650	2.1942		1.0899	1.0955	2.3844	3.4242	1.5061	2.2839	2.6952
H5	2.1685	2.3875	2.7039	1.0899		1.7648	3.2623	4.2486	2.1768	2.6094	3.6434
H6	2.1695	3.0461	2.4104	1.0955	1.7648		2.9318	3.9115	2.1390	2.7609	3.1222
C7	2.5249	2.9825	3.4605	2.3844	3.2623	2.9318		1.0797	1.3447	2.1368	1.7595
H8	3.5669	3.9295	4.4891	3.4242	4.2486	3.9115	1.0797		2.1639	2.5716	2.4704
C9	2.4166	2.8651	3.3530	1.5061	2.1768	2.1390	1.3447	2.1639		1.0806	2.6267
H10	3.4351	3.7768	4.3479	2.2839	2.6094	2.7609	2.1368	2.5716	1.0806		3.6631
S11	1.8287	2.4045	2.4189	2.6952	3.6434	3.1222	1.7595	2.4704	2.6267	3.6631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.639	C1	C4	H6	110.389
C1	C4	C9	105.516	C1	S11	C7	89.425
H2	C1	H3	109.324	H2	C1	C4	110.356
H2	C1	S11	108.262	H3	C1	C4	112.887
H3	C1	S11	109.464	C4	C1	S11	106.414
C4	C9	C7	113.411	C4	C9	H10	123.163
H5	C4	H6	107.713	H5	C4	C9	112.992
H6	C4	C9	109.602	C7	C9	H10	123.173
H8	C7	C9	126.052	H8	C7	S11	118.996
C9	C7	S11	114.943

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

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

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/6-31+G**

States and conformations

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