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	hartrees
Energy at 0K	-550.992280
Energy at 298.15K	-550.998968
Nuclear repulsion energy	211.651204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3169	3.28
2	A	3143	3114	1.65
3	A	3117	3088	5.72
4	A	3043	3016	20.92
5	A	3019	2992	5.58
6	A	2958	2932	24.82
7	A	1606	1591	11.88
8	A	1484	1471	2.62
9	A	1470	1457	4.21
10	A	1311	1299	6.95
11	A	1304	1292	1.00
12	A	1269	1258	19.02
13	A	1189	1178	1.91
14	A	1144	1134	0.36
15	A	1119	1108	0.51
16	A	991	982	4.34
17	A	972	964	2.35
18	A	907	899	2.72
19	A	890	882	4.77
20	A	836	828	3.26
21	A	750	743	19.32
22	A	673	667	67.29
23	A	644	638	16.03
24	A	598	592	3.82
25	A	478	473	0.63
26	A	390	387	3.28
27	A	140	139	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.112	-1.303	0.208
H2	-0.090	-1.552	1.280
H3	0.088	-2.190	-0.407
C4	-1.420	-0.564	-0.177
H5	-2.262	-0.953	0.423
H6	-1.654	-0.733	-1.248
C7	0.097	1.315	0.081
H8	0.476	2.332	0.169
C9	-1.187	0.924	0.057
H10	-2.023	1.624	0.123
S11	1.325	-0.047	-0.085

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1005	1.0984	1.5501	2.1887	2.1960	2.6288	3.6818	2.4770	3.4960	1.9306
H2	1.1005		1.8125	2.2062	2.4109	3.0836	3.1131	4.0790	2.9715	3.8939	2.4754
H3	1.0984	1.8125		2.2292	2.7827	2.4215	3.5386	4.5748	3.3968	4.3911	2.4950
C4	1.5501	2.2062	2.2292		1.1051	1.1094	2.4282	3.4782	1.5243	2.2892	2.7942
H5	2.1887	2.4109	2.7827	1.1051		1.7920	3.2898	4.2833	2.1935	2.6046	3.7342
H6	2.1960	3.0836	2.4215	1.1094	1.7920		3.0044	3.9923	2.1608	2.7516	3.2708
C7	2.6288	3.1131	3.5386	2.4282	3.2898	3.0044		1.0888	1.3422	2.1429	1.8415
H8	3.6818	4.0790	4.5748	3.4782	4.2833	3.9923	1.0888		2.1814	2.5977	2.5389
C9	2.4770	2.9715	3.3968	1.5243	2.1935	2.1608	1.3422	2.1814		1.0923	2.6969
H10	3.4960	3.8939	4.3911	2.2892	2.6046	2.7516	2.1429	2.5977	1.0923		3.7477
S11	1.9306	2.4754	2.4950	2.7942	3.7342	3.2708	1.8415	2.5389	2.6969	3.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.903	C1	C4	H6	110.220
C1	C4	C9	107.348	C1	S11	C7	88.330
H2	C1	H3	111.028	H2	C1	C4	111.555
H2	C1	S11	106.259	H3	C1	C4	113.535
H3	C1	S11	107.727	C4	C1	S11	106.278
C4	C9	C7	115.650	C4	C9	H10	121.178
H5	C4	H6	108.040	H5	C4	C9	112.086
H6	C4	C9	109.247	C7	C9	H10	123.011
H8	C7	C9	127.311	H8	C7	S11	117.787
C9	C7	S11	114.894

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.630
2	H	0.254
3	H	0.247
4	C	-0.453
5	H	0.227
6	H	0.235
7	C	-0.509
8	H	0.234
9	C	-0.137
10	H	0.208
11	S	0.323

	x	y	z	Total
	-1.948	-0.383	0.217	1.997
CHELPG
AIM
ESP

	x	y	z
x	9.927	0.146	-0.170
y	0.146	8.369	0.144
z	-0.170	0.144	4.596

<r²>	132.814
(<r²>)^1/2	11.524

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

using model chemistry: PBEPBE/3-21G

States and conformations

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