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	hartrees
Energy at 0K	-554.204343
Energy at 298.15K	-554.211112
Nuclear repulsion energy	214.695957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3070	21.53
2	A₁	3050	2922	0.13
3	A₁	1727	1654	7.01
4	A₁	1519	1455	6.37
5	A₁	1308	1253	1.42
6	A₁	1153	1105	0.44
7	A₁	963	923	0.04
8	A₁	708	678	2.86
9	A₁	515	494	0.00
10	A₂	3082	2952	0.00
11	A₂	1157	1109	0.00
12	A₂	979	938	0.00
13	A₂	956	916	0.00
14	A₂	381	365	0.00
15	B₁	3084	2954	27.26
16	B₁	1145	1097	9.54
17	B₁	917	878	0.01
18	B₁	685	656	40.45
19	B₁	111	106	4.66
20	B₂	3182	3048	4.83
21	B₂	3050	2922	74.52
22	B₂	1517	1453	0.52
23	B₂	1378	1320	2.06
24	B₂	1269	1216	7.70
25	B₂	979	938	7.03
26	B₂	825	791	0.62
27	B₂	634	607	0.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.259
C2	0.000	1.355	-0.005
C3	0.000	-1.355	-0.005
C4	0.000	0.666	-1.342
C5	0.000	-0.666	-1.342
H6	-0.885	1.989	0.130
H7	0.885	1.989	0.130
H8	0.885	-1.989	0.130
H9	-0.885	-1.989	0.130
H10	0.000	1.263	-2.251
H11	0.000	-1.263	-2.251

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8522	1.8522	2.6842	2.6842	2.4520	2.4520	2.4520	2.4520	3.7297	3.7297
C2	1.8522		2.7090	1.5038	2.4228	1.0968	1.0968	3.4609	3.4609	2.2480	3.4491
C3	1.8522	2.7090		2.4228	1.5038	3.4609	3.4609	1.0968	1.0968	3.4491	2.2480
C4	2.6842	1.5038	2.4228		1.3320	2.1672	2.1672	3.1614	3.1614	1.0877	2.1325
C5	2.6842	2.4228	1.5038	1.3320		3.1614	3.1614	2.1672	2.1672	2.1325	1.0877
H6	2.4520	1.0968	3.4609	2.1672	3.1614		1.7694	4.3532	3.9774	2.6412	4.1259
H7	2.4520	1.0968	3.4609	2.1672	3.1614	1.7694		3.9774	4.3532	2.6412	4.1259
H8	2.4520	3.4609	1.0968	3.1614	2.1672	4.3532	3.9774		1.7694	4.1259	2.6412
H9	2.4520	3.4609	1.0968	3.1614	2.1672	3.9774	4.3532	1.7694		4.1259	2.6412
H10	3.7297	2.2480	3.4491	1.0877	2.1325	2.6412	2.6412	4.1259	4.1259		2.5260
H11	3.7297	3.4491	2.2480	2.1325	1.0877	4.1259	4.1259	2.6412	2.6412	2.5260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.755	S1	C2	H6	109.835
S1	C2	H7	109.835	S1	C3	C5	105.755
S1	C3	H8	109.835	S1	C3	H9	109.835
C2	S1	C3	93.991	C2	C4	C5	117.249
C2	C4	H10	119.459	C3	C5	C4	117.249
C3	C5	H11	119.459	C4	C2	H6	111.940
C4	C2	H7	111.940	C4	C5	H11	123.292
C5	C3	H8	111.940	C5	C3	H9	111.940
C5	C4	H10	123.292	H6	C2	H7	107.538
H8	C3	H9	107.538

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

using model chemistry: B3LYPultrafine/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	0.076
2	C	-0.451
3	C	-0.451
4	C	-0.092
5	C	-0.092
6	H	0.181
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.142
11	H	0.142

<r²>	129.674
(<r²>)^1/2	11.387

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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