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	hartrees
Energy at 0K	-553.810978
Energy at 298.15K	-553.817618
Nuclear repulsion energy	214.322803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3097	17.22
2	A₁	2973	2932	0.18
3	A₁	1674	1652	7.12
4	A₁	1447	1427	7.42
5	A₁	1253	1235	0.63
6	A₁	1108	1093	0.35
7	A₁	950	937	0.04
8	A₁	698	688	2.71
9	A₁	503	496	0.00
10	A₂	3008	2967	0.00
11	A₂	1108	1093	0.00
12	A₂	936	923	0.00
13	A₂	913	901	0.00
14	A₂	364	359	0.00
15	B₁	3010	2969	21.03
16	B₁	1095	1080	9.41
17	B₁	874	862	0.01
18	B₁	658	649	42.33
19	B₁	102	100	4.83
20	B₂	3117	3075	3.06
21	B₂	2973	2932	67.85
22	B₂	1442	1423	0.08
23	B₂	1323	1305	1.44
24	B₂	1211	1194	7.10
25	B₂	959	946	8.26
26	B₂	797	786	0.35
27	B₂	623	615	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.258
C2	0.000	1.355	-0.004
C3	0.000	-1.355	-0.004
C4	0.000	0.671	-1.342
C5	0.000	-0.671	-1.342
H6	-0.891	1.995	0.133
H7	0.891	1.995	0.133
H8	0.891	-1.995	0.133
H9	-0.891	-1.995	0.133
H10	0.000	1.272	-2.257
H11	0.000	-1.272	-2.257

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8515	1.8515	2.6856	2.6856	2.4575	2.4575	2.4575	2.4575	3.7385	3.7385
C2	1.8515		2.7096	1.5032	2.4276	1.1051	1.1051	3.4685	3.4685	2.2548	3.4610
C3	1.8515	2.7096		2.4276	1.5032	3.4685	3.4685	1.1051	1.1051	3.4610	2.2548
C4	2.6856	1.5032	2.4276		1.3411	2.1728	2.1728	3.1735	3.1735	1.0950	2.1474
C5	2.6856	2.4276	1.5032	1.3411		3.1735	3.1735	2.1728	2.1728	2.1474	1.0950
H6	2.4575	1.1051	3.4685	2.1728	3.1735		1.7813	4.3689	3.9893	2.6504	4.1443
H7	2.4575	1.1051	3.4685	2.1728	3.1735	1.7813		3.9893	4.3689	2.6504	4.1443
H8	2.4575	3.4685	1.1051	3.1735	2.1728	4.3689	3.9893		1.7813	4.1443	2.6504
H9	2.4575	3.4685	1.1051	3.1735	2.1728	3.9893	4.3689	1.7813		4.1443	2.6504
H10	3.7385	2.2548	3.4610	1.0950	2.1474	2.6504	2.6504	4.1443	4.1443		2.5445
H11	3.7385	3.4610	2.2548	2.1474	1.0950	4.1443	4.1443	2.6504	2.6504	2.5445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.894	S1	C2	H6	109.856
S1	C2	H7	109.856	S1	C3	C5	105.894
S1	C3	H8	109.856	S1	C3	H9	109.856
C2	S1	C3	94.060	C2	C4	C5	117.076
C2	C4	H10	119.591	C3	C5	C4	117.076
C3	C5	H11	119.591	C4	C2	H6	111.919
C4	C2	H7	111.919	C4	C5	H11	123.333
C5	C3	H8	111.919	C5	C3	H9	111.919
C5	C4	H10	123.333	H6	C2	H7	107.404
H8	C3	H9	107.404

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

using model chemistry: PBEPBE/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	0.087
2	C	-0.414
3	C	-0.414
4	C	-0.063
5	C	-0.063
6	H	0.160
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.112
11	H	0.112

<r²>	129.929
(<r²>)^1/2	11.399

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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