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	hartrees
Energy at 0K	-554.225091
Energy at 298.15K	-554.231891
Nuclear repulsion energy	216.317817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3069	21.38
2	A₁	3064	2924	0.31
3	A₁	1735	1656	7.54
4	A₁	1507	1438	8.00
5	A₁	1314	1254	0.29
6	A₁	1151	1098	0.21
7	A₁	978	934	0.15
8	A₁	731	698	2.99
9	A₁	523	499	0.02
10	A₂	3100	2959	0.00
11	A₂	1169	1116	0.00
12	A₂	984	939	0.00
13	A₂	957	914	0.00
14	A₂	380	362	0.00
15	B₁	3102	2961	26.16
16	B₁	1153	1100	16.08
17	B₁	917	876	0.01
18	B₁	686	654	60.74
19	B₁	93	88	5.09
20	B₂	3191	3046	5.71
21	B₂	3064	2924	78.88
22	B₂	1501	1433	0.24
23	B₂	1377	1314	2.21
24	B₂	1276	1218	10.47
25	B₂	990	944	8.47
26	B₂	835	797	0.52
27	B₂	655	625	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.246
C2	0.000	1.343	-0.000
C3	0.000	-1.343	-0.000
C4	0.000	0.663	-1.332
C5	0.000	-0.663	-1.332
H6	-0.883	1.974	0.132
H7	0.883	1.974	0.132
H8	0.883	-1.974	0.132
H9	-0.883	-1.974	0.132
H10	0.000	1.257	-2.239
H11	0.000	-1.257	-2.239

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8323	1.8323	2.6613	2.6613	2.4323	2.4323	2.4323	2.4323	3.7052	3.7052
C2	1.8323		2.6864	1.4950	2.4075	1.0931	1.0931	3.4352	3.4352	2.2407	3.4316
C3	1.8323	2.6864		2.4075	1.4950	3.4352	3.4352	1.0931	1.0931	3.4316	2.2407
C4	2.6613	1.4950	2.4075		1.3256	2.1543	2.1543	3.1423	3.1423	1.0852	2.1239
C5	2.6613	2.4075	1.4950	1.3256		3.1423	3.1423	2.1543	2.1543	2.1239	1.0852
H6	2.4323	1.0931	3.4352	2.1543	3.1423		1.7658	4.3247	3.9478	2.6302	4.1042
H7	2.4323	1.0931	3.4352	2.1543	3.1423	1.7658		3.9478	4.3247	2.6302	4.1042
H8	2.4323	3.4352	1.0931	3.1423	2.1543	4.3247	3.9478		1.7658	4.1042	2.6302
H9	2.4323	3.4352	1.0931	3.1423	2.1543	3.9478	4.3247	1.7658		4.1042	2.6302
H10	3.7052	2.2407	3.4316	1.0852	2.1239	2.6302	2.6302	4.1042	4.1042		2.5145
H11	3.7052	3.4316	2.2407	2.1239	1.0852	4.1042	4.1042	2.6302	2.6302	2.5145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.782	S1	C2	H6	109.906
S1	C2	H7	109.906	S1	C3	C5	105.782
S1	C3	H8	109.906	S1	C3	H9	109.906
C2	S1	C3	94.289	C2	C4	C5	117.074
C2	C4	H10	119.714	C3	C5	C4	117.074
C3	C5	H11	119.714	C4	C2	H6	111.752
C4	C2	H7	111.752	C4	C5	H11	123.213
C5	C3	H8	111.752	C5	C3	H9	111.752
C5	C4	H10	123.213	H6	C2	H7	107.746
H8	C3	H9	107.746

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

using model chemistry: mPW1PW91/6-311G*

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	0.101
2	C	-0.605
3	C	-0.605
4	C	-0.180
5	C	-0.180
6	H	0.261
7	H	0.261
8	H	0.261
9	H	0.261
10	H	0.214
11	H	0.214

<r²>	128.287
(<r²>)^1/2	11.326

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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