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	hartrees
Energy at 0K	-554.300030
Energy at 298.15K	-554.306833
HF Energy	-554.300030
Nuclear repulsion energy	215.599314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3076	15.74
2	A₁	3029	2931	0.48
3	A₁	1701	1646	9.29
4	A₁	1489	1440	6.37
5	A₁	1288	1246	0.19
6	A₁	1144	1107	0.60
7	A₁	956	925	0.19
8	A₁	705	682	2.46
9	A₁	512	495	0.00
10	A₂	3057	2958	0.00
11	A₂	1152	1115	0.00
12	A₂	980	948	0.00
13	A₂	953	922	0.00
14	A₂	390	377	0.00
15	B₁	3059	2959	12.99
16	B₁	1135	1098	11.03
17	B₁	903	874	0.95
18	B₁	685	663	46.57
19	B₁	107	104	3.99
20	B₂	3157	3055	3.82
21	B₂	3030	2931	68.14
22	B₂	1487	1438	0.19
23	B₂	1370	1325	3.08
24	B₂	1251	1210	4.14
25	B₂	969	938	9.89
26	B₂	826	799	0.74
27	B₂	631	610	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.250
C2	0.000	1.351	-0.001
C3	0.000	-1.351	-0.001
C4	0.000	0.663	-1.335
C5	0.000	-0.663	-1.335
H6	-0.882	1.980	0.130
H7	0.882	1.980	0.130
H8	0.882	-1.980	0.130
H9	-0.882	-1.980	0.130
H10	0.000	1.257	-2.240
H11	0.000	-1.257	-2.240

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8408	1.8408	2.6682	2.6682	2.4397	2.4397	2.4397	2.4397	3.7093	3.7093
C2	1.8408		2.7018	1.5012	2.4155	1.0910	1.0910	3.4482	3.4482	2.2415	3.4372
C3	1.8408	2.7018		2.4155	1.5012	3.4482	3.4482	1.0910	1.0910	3.4372	2.2415
C4	2.6682	1.5012	2.4155		1.3253	2.1584	2.1584	3.1476	3.1476	1.0828	2.1221
C5	2.6682	2.4155	1.5012	1.3253		3.1476	3.1476	2.1584	2.1584	2.1221	1.0828
H6	2.4397	1.0910	3.4482	2.1584	3.1476		1.7634	4.3351	3.9602	2.6302	4.1075
H7	2.4397	1.0910	3.4482	2.1584	3.1476	1.7634		3.9602	4.3351	2.6302	4.1075
H8	2.4397	3.4482	1.0910	3.1476	2.1584	4.3351	3.9602		1.7634	4.1075	2.6302
H9	2.4397	3.4482	1.0910	3.1476	2.1584	3.9602	4.3351	1.7634		4.1075	2.6302
H10	3.7093	2.2415	3.4372	1.0828	2.1221	2.6302	2.6302	4.1075	4.1075		2.5133
H11	3.7093	3.4372	2.2415	2.1221	1.0828	4.1075	4.1075	2.6302	2.6302	2.5133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.502	S1	C2	H6	109.991
S1	C2	H7	109.991	S1	C3	C5	105.502
S1	C3	H8	109.991	S1	C3	H9	109.991
C2	S1	C3	94.422	C2	C4	C5	117.287
C2	C4	H10	119.444	C3	C5	C4	117.287
C3	C5	H11	119.444	C4	C2	H6	111.764
C4	C2	H7	111.764	C4	C5	H11	123.269
C5	C3	H8	111.764	C5	C3	H9	111.764
C5	C4	H10	123.269	H6	C2	H7	107.829
H8	C3	H9	107.829

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

using model chemistry: B3LYPultrafine/aug-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	-0.114
2	C	-0.195
3	C	-0.195
4	C	-0.439
5	C	-0.439
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.362
11	H	0.362

<r²>	129.277
(<r²>)^1/2	11.370

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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