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	hartrees
Energy at 0K	-553.852081
Energy at 298.15K	-553.858867
HF Energy	-553.641076
Nuclear repulsion energy	215.293398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3074	18.10
2	A₁	3087	2930	0.18
3	A₁	1725	1638	6.04
4	A₁	1541	1463	6.33
5	A₁	1329	1261	0.84
6	A₁	1165	1105	0.40
7	A₁	976	926	0.05
8	A₁	727	690	2.66
9	A₁	523	496	0.02
10	A₂	3125	2966	0.00
11	A₂	1173	1114	0.00
12	A₂	994	944	0.00
13	A₂	955	907	0.00
14	A₂	376	357	0.00
15	B₁	3127	2968	23.60
16	B₁	1160	1101	10.01
17	B₁	936	888	0.07
18	B₁	689	654	42.30
19	B₁	95	91	4.70
20	B₂	3216	3053	3.79
21	B₂	3087	2931	66.29
22	B₂	1537	1459	0.47
23	B₂	1391	1321	2.38
24	B₂	1291	1225	7.63
25	B₂	994	944	6.39
26	B₂	834	792	0.67
27	B₂	651	618	0.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.253
C2	0.000	1.350	-0.001
C3	0.000	-1.350	-0.001
C4	0.000	0.667	-1.339
C5	0.000	-0.667	-1.339
H6	-0.884	1.982	0.132
H7	0.884	1.982	0.132
H8	0.884	-1.982	0.132
H9	-0.884	-1.982	0.132
H10	0.000	1.264	-2.246
H11	0.000	-1.264	-2.246

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8423	1.8423	2.6757	2.6757	2.4426	2.4426	2.4426	2.4426	3.7195	3.7195
C2	1.8423		2.7005	1.5024	2.4205	1.0945	1.0945	3.4502	3.4502	2.2465	3.4458
C3	1.8423	2.7005		2.4205	1.5024	3.4502	3.4502	1.0945	1.0945	3.4458	2.2465
C4	2.6757	1.5024	2.4205		1.3337	2.1618	2.1618	3.1561	3.1561	1.0858	2.1332
C5	2.6757	2.4205	1.5024	1.3337		3.1561	3.1561	2.1618	2.1618	2.1332	1.0858
H6	2.4426	1.0945	3.4502	2.1618	3.1561		1.7675	4.3406	3.9644	2.6361	4.1195
H7	2.4426	1.0945	3.4502	2.1618	3.1561	1.7675		3.9644	4.3406	2.6361	4.1195
H8	2.4426	3.4502	1.0945	3.1561	2.1618	4.3406	3.9644		1.7675	4.1195	2.6361
H9	2.4426	3.4502	1.0945	3.1561	2.1618	3.9644	4.3406	1.7675		4.1195	2.6361
H10	3.7195	2.2465	3.4458	1.0858	2.1332	2.6361	2.6361	4.1195	4.1195		2.5280
H11	3.7195	3.4458	2.2465	2.1332	1.0858	4.1195	4.1195	2.6361	2.6361	2.5280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.811	S1	C2	H6	109.926
S1	C2	H7	109.926	S1	C3	C5	105.811
S1	C3	H8	109.926	S1	C3	H9	109.926
C2	S1	C3	94.263	C2	C4	C5	117.057
C2	C4	H10	119.580	C3	C5	C4	117.057
C3	C5	H11	119.580	C4	C2	H6	111.745
C4	C2	H7	111.745	C4	C5	H11	123.363
C5	C3	H8	111.745	C5	C3	H9	111.745
C5	C4	H10	123.363	H6	C2	H7	107.694
H8	C3	H9	107.694

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

using model chemistry: B2PLYP/6-31G*

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	0.096
2	C	-0.472
3	C	-0.472
4	C	-0.125
5	C	-0.125
6	H	0.190
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.168
11	H	0.168

<r²>	129.203
(<r²>)^1/2	11.367

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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