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	hartrees
Energy at 0K	-554.160829
Energy at 298.15K	-554.167508
Nuclear repulsion energy	214.083733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3126	12.92
2	A	3099	3091	5.98
3	A	3052	3045	16.72
4	A	2990	2983	52.16
5	A	2970	2963	12.85
6	A	2908	2900	52.45
7	A	1579	1575	15.17
8	A	1466	1463	1.59
9	A	1451	1447	1.69
10	A	1302	1299	0.49
11	A	1294	1290	5.86
12	A	1252	1249	20.02
13	A	1175	1172	1.71
14	A	1122	1120	0.40
15	A	1097	1094	1.07
16	A	990	987	6.45
17	A	963	961	4.28
18	A	883	881	2.99
19	A	862	860	0.97
20	A	834	832	3.09
21	A	755	753	20.53
22	A	655	653	21.20
23	A	637	636	47.52
24	A	608	606	4.21
25	A	483	482	0.68
26	A	395	394	2.37
27	A	152	152	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	-1.285	0.196
H2	-0.068	-1.565	1.258
H3	0.101	-2.174	-0.415
C4	-1.413	-0.559	-0.166
H5	-2.245	-0.953	0.439
H6	-1.678	-0.739	-1.225
C7	0.117	1.292	0.076
H8	0.505	2.307	0.156
C9	-1.175	0.926	0.059
H10	-1.998	1.639	0.120
S11	1.297	-0.047	-0.083

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0981	1.0955	1.5503	2.1929	2.1992	2.5885	3.6413	2.4656	3.4918	1.8811
H2	1.0981		1.7880	2.2013	2.4055	3.0725	3.0975	4.0662	2.9775	3.9098	2.4423
H3	1.0955	1.7880		2.2270	2.7795	2.4253	3.5007	4.5349	3.3849	4.3854	2.4623
C4	1.5503	2.2013	2.2270		1.1015	1.1066	2.4137	3.4636	1.5206	2.2932	2.7592
H5	2.1929	2.4055	2.7795	1.1015		1.7707	3.2786	4.2741	2.1950	2.6231	3.6935
H6	2.1992	3.0725	2.4253	1.1066	1.7707		3.0066	3.9936	2.1613	2.7507	3.2614
C7	2.5885	3.0975	3.5007	2.4137	3.2786	3.0066		1.0893	1.3425	2.1432	1.7928
H8	3.6413	4.0662	4.5349	3.4636	4.2741	3.9936	1.0893		2.1769	2.5907	2.4954
C9	2.4656	2.9775	3.3849	1.5206	2.1950	2.1613	1.3425	2.1769		1.0913	2.6604
H10	3.4918	3.9098	4.3854	2.2932	2.6231	2.7507	2.1432	2.5907	1.0913		3.7074
S11	1.8811	2.4423	2.4623	2.7592	3.6935	3.2614	1.7928	2.4954	2.6604	3.7074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.428	C1	C4	H6	110.625
C1	C4	C9	106.816	C1	S11	C7	89.558
H2	C1	H3	109.185	H2	C1	C4	111.297
H2	C1	S11	107.186	H3	C1	C4	113.529
H3	C1	S11	108.743	C4	C1	S11	106.652
C4	C9	C7	114.786	C4	C9	H10	121.939
H5	C4	H6	106.619	H5	C4	C9	112.696
H6	C4	C9	109.699	C7	C9	H10	123.105
H8	C7	C9	126.754	H8	C7	S11	117.880
C9	C7	S11	115.354

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

using model chemistry: BLYP/6-311G*

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	-0.541
2	H	0.235
3	H	0.232
4	C	-0.388
5	H	0.207
6	H	0.208
7	C	-0.325
8	H	0.216
9	C	-0.159
10	H	0.183
11	S	0.133

	x	y	z	Total
	-1.624	-0.383	0.207	1.681
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	130.838
(<r²>)^1/2	11.438

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

using model chemistry: BLYP/6-311G*

States and conformations

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