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	hartrees
Energy at 0K	-554.004550
Energy at 298.15K	-554.011358
HF Energy	-553.731031
Nuclear repulsion energy	215.976362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3078	15.71
2	A₁	3057	2933	0.33
3	A₁	1698	1629	7.04
4	A₁	1500	1439	5.61
5	A₁	1297	1244	0.16
6	A₁	1148	1101	0.55
7	A₁	965	926	0.16
8	A₁	720	690	2.18
9	A₁	515	494	0.01
10	A₂	3091	2966	0.00
11	A₂	1158	1111	0.00
12	A₂	980	940	0.00
13	A₂	958	919	0.00
14	A₂	385	369	0.00
15	B₁	3093	2967	17.45
16	B₁	1143	1096	11.32
17	B₁	911	874	0.92
18	B₁	687	659	44.27
19	B₁	98	94	3.66
20	B₂	3185	3056	3.43
21	B₂	3057	2933	64.68
22	B₂	1497	1436	0.01
23	B₂	1376	1320	3.08
24	B₂	1258	1207	5.28
25	B₂	980	940	8.76
26	B₂	830	796	0.71
27	B₂	646	619	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.246
C2	0.000	1.349	0.001
C3	0.000	-1.349	0.001
C4	0.000	0.664	-1.334
C5	0.000	-0.664	-1.334
H6	-0.882	1.976	0.132
H7	0.882	1.976	0.132
H8	0.882	-1.976	0.132
H9	-0.882	-1.976	0.132
H10	0.000	1.258	-2.238
H11	0.000	-1.258	-2.238

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8358	1.8358	2.6638	2.6638	2.4338	2.4338	2.4338	2.4338	3.7039	3.7039
C2	1.8358		2.6978	1.5000	2.4150	1.0898	1.0898	3.4423	3.4423	2.2405	3.4358
C3	1.8358	2.6978		2.4150	1.5000	3.4423	3.4423	1.0898	1.0898	3.4358	2.2405
C4	2.6638	1.5000	2.4150		1.3278	2.1555	2.1555	3.1454	3.1454	1.0816	2.1235
C5	2.6638	2.4150	1.5000	1.3278		3.1454	3.1454	2.1555	2.1555	2.1235	1.0816
H6	2.4338	1.0898	3.4423	2.1555	3.1454		1.7633	4.3275	3.9520	2.6283	4.1046
H7	2.4338	1.0898	3.4423	2.1555	3.1454	1.7633		3.9520	4.3275	2.6283	4.1046
H8	2.4338	3.4423	1.0898	3.1454	2.1555	4.3275	3.9520		1.7633	4.1046	2.6283
H9	2.4338	3.4423	1.0898	3.1454	2.1555	3.9520	4.3275	1.7633		4.1046	2.6283
H10	3.7039	2.2405	3.4358	1.0816	2.1235	2.6283	2.6283	4.1046	4.1046		2.5150
H11	3.7039	3.4358	2.2405	2.1235	1.0816	4.1046	4.1046	2.6283	2.6283	2.5150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.541	S1	C2	H6	109.959
S1	C2	H7	109.959	S1	C3	C5	105.541
S1	C3	H8	109.959	S1	C3	H9	109.959
C2	S1	C3	94.576	C2	C4	C5	117.172
C2	C4	H10	119.541	C3	C5	C4	117.172
C3	C5	H11	119.541	C4	C2	H6	111.691
C4	C2	H7	111.691	C4	C5	H11	123.288
C5	C3	H8	111.691	C5	C3	H9	111.691
C5	C4	H10	123.288	H6	C2	H7	107.995
H8	C3	H9	107.995

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

using model chemistry: B2PLYP/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	-0.134
2	C	-0.125
3	C	-0.125
4	C	-0.170
5	C	-0.170
6	H	0.109
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.143
11	H	0.143

<r²>	128.749
(<r²>)^1/2	11.347

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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