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	hartrees
Energy at 0K	-553.977558
Energy at 298.15K	-553.984383
HF Energy	-553.977558
Nuclear repulsion energy	216.820103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3078	14.64
2	A₁	3047	2929	0.45
3	A₁	1726	1658	7.28
4	A₁	1481	1423	6.26
5	A₁	1293	1243	0.00
6	A₁	1140	1096	0.52
7	A₁	976	938	0.19
8	A₁	734	706	2.21
9	A₁	519	499	0.01
10	A₂	3080	2960	0.00
11	A₂	1152	1107	0.00
12	A₂	982	944	0.00
13	A₂	953	916	0.00
14	A₂	387	372	0.00
15	B₁	3082	2962	15.71
16	B₁	1134	1090	11.59
17	B₁	903	868	0.90
18	B₁	685	659	46.42
19	B₁	98	95	3.89
20	B₂	3179	3055	3.04
21	B₂	3048	2929	64.57
22	B₂	1477	1419	0.33
23	B₂	1370	1317	2.69
24	B₂	1252	1204	5.14
25	B₂	985	946	10.38
26	B₂	833	801	0.55
27	B₂	659	634	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.240
C2	0.000	1.342	0.001
C3	0.000	-1.342	0.001
C4	0.000	0.662	-1.327
C5	0.000	-0.662	-1.327
H6	-0.882	1.973	0.135
H7	0.882	1.973	0.135
H8	0.882	-1.973	0.135
H9	-0.882	-1.973	0.135
H10	0.000	1.254	-2.235
H11	0.000	-1.254	-2.235

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8267	1.8267	2.6509	2.6509	2.4275	2.4275	2.4275	2.4275	3.6945	3.6945
C2	1.8267		2.6839	1.4917	2.4037	1.0929	1.0929	3.4330	3.4330	2.2376	3.4259
C3	1.8267	2.6839		2.4037	1.4917	3.4330	3.4330	1.0929	1.0929	3.4259	2.2376
C4	2.6509	1.4917	2.4037		1.3236	2.1526	2.1526	3.1396	3.1396	1.0841	2.1199
C5	2.6509	2.4037	1.4917	1.3236		3.1396	3.1396	2.1526	2.1526	2.1199	1.0841
H6	2.4275	1.0929	3.4330	2.1526	3.1396		1.7643	4.3225	3.9460	2.6290	4.0995
H7	2.4275	1.0929	3.4330	2.1526	3.1396	1.7643		3.9460	4.3225	2.6290	4.0995
H8	2.4275	3.4330	1.0929	3.1396	2.1526	4.3225	3.9460		1.7643	4.0995	2.6290
H9	2.4275	3.4330	1.0929	3.1396	2.1526	3.9460	4.3225	1.7643		4.0995	2.6290
H10	3.6945	2.2376	3.4259	1.0841	2.1199	2.6290	2.6290	4.0995	4.0995		2.5074
H11	3.6945	3.4259	2.2376	2.1199	1.0841	4.0995	4.0995	2.6290	2.6290	2.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.598	S1	C2	H6	109.937
S1	C2	H7	109.937	S1	C3	C5	105.598
S1	C3	H8	109.937	S1	C3	H9	109.937
C2	S1	C3	94.551	C2	C4	C5	117.127
C2	C4	H10	119.782	C3	C5	C4	117.127
C3	C5	H11	119.782	C4	C2	H6	111.866
C4	C2	H7	111.866	C4	C5	H11	123.092
C5	C3	H8	111.866	C5	C3	H9	111.866
C5	C4	H10	123.092	H6	C2	H7	107.643
H8	C3	H9	107.643

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)

using model chemistry: HSEh1PBE/cc-pVTZ

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	S	-0.133
2	C	-0.116
3	C	-0.116
4	C	-0.157
5	C	-0.157
6	H	0.106
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.128
11	H	0.128

<r²>	127.678
(<r²>)^1/2	11.299

All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)