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	hartrees
Energy at 0K	-551.282100
Energy at 298.15K	-551.288708
Nuclear repulsion energy	210.137333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3165	4.99
2	A	3122	3105	3.61
3	A	3107	3090	9.19
4	A	3040	3023	22.92
5	A	3000	2983	11.01
6	A	2948	2932	29.73
7	A	1597	1589	11.66
8	A	1501	1493	1.73
9	A	1488	1480	1.85
10	A	1314	1307	8.07
11	A	1307	1300	1.32
12	A	1272	1265	17.12
13	A	1190	1184	1.69
14	A	1143	1136	0.36
15	A	1125	1119	0.20
16	A	980	975	2.64
17	A	957	952	3.34
18	A	903	898	2.15
19	A	867	863	4.03
20	A	826	821	2.57
21	A	742	738	14.14
22	A	667	664	62.33
23	A	630	626	14.66
24	A	572	569	4.26
25	A	469	466	0.81
26	A	386	384	2.69
27	A	124	123	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.123	-1.323	0.187
H2	-0.086	-1.614	1.245
H3	0.069	-2.182	-0.465
C4	-1.439	-0.559	-0.160
H5	-2.264	-0.928	0.474
H6	-1.716	-0.738	-1.216
C7	0.098	1.326	0.074
H8	0.481	2.341	0.154
C9	-1.186	0.937	0.052
H10	-2.020	1.638	0.112
S11	1.340	-0.051	-0.076

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0974	1.0958	1.5611	2.1961	2.2026	2.6609	3.7130	2.5013	3.5174	1.9564
H2	1.0974		1.8081	2.2178	2.4106	3.0796	3.1705	4.1414	3.0239	3.9500	2.4945
H3	1.0958	1.8081		2.2366	2.8101	2.4158	3.5501	4.5838	3.4019	4.3923	2.5123
C4	1.5611	2.2178	2.2366		1.1035	1.1071	2.4438	3.4918	1.5325	2.2890	2.8264
H5	2.1961	2.4106	2.8101	1.1035		1.7869	3.2893	4.2799	2.1955	2.6029	3.7497
H6	2.2026	3.0796	2.4158	1.1071	1.7869		3.0365	4.0232	2.1678	2.7399	3.3337
C7	2.6609	3.1705	3.5501	2.4438	3.2893	3.0365		1.0870	1.3411	2.1406	1.8605
H8	3.7130	4.1414	4.5838	3.4918	4.2799	4.0232	1.0870		2.1807	2.5973	2.5514
C9	2.5013	3.0239	3.4019	1.5325	2.1955	2.1678	1.3411	2.1807		1.0912	2.7148
H10	3.5174	3.9500	4.3923	2.2890	2.6029	2.7399	2.1406	2.5973	1.0912		3.7649
S11	1.9564	2.4945	2.5123	2.8264	3.7497	3.3337	1.8605	2.5514	2.7148	3.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.824	C1	C4	H6	110.122
C1	C4	C9	107.906	C1	S11	C7	88.357
H2	C1	H3	111.050	H2	C1	C4	111.887
H2	C1	S11	106.096	H3	C1	C4	113.504
H3	C1	S11	107.412	C4	C1	S11	106.396
C4	C9	C7	116.357	C4	C9	H10	120.553
H5	C4	H6	107.866	H5	C4	C9	111.760
H6	C4	C9	109.364	C7	C9	H10	122.969
H8	C7	C9	127.506	H8	C7	S11	117.478
C9	C7	S11	115.009

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

using model chemistry: BLYP/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	-0.551
2	H	0.224
3	H	0.218
4	C	-0.389
5	H	0.197
6	H	0.204
7	C	-0.450
8	H	0.202
9	C	-0.109
10	H	0.176
11	S	0.278

	x	y	z	Total
	-1.949	-0.368	0.198	1.993
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>	134.704
(<r²>)^1/2	11.606

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

using model chemistry: BLYP/3-21G

States and conformations

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