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	hartrees
Energy at 0K	-554.281773
Energy at 298.15K	-554.288547
HF Energy	-554.281773
Nuclear repulsion energy	214.965754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3075	15.40
2	A₁	3039	2934	0.14
3	A₁	1706	1647	8.93
4	A₁	1492	1441	6.69
5	A₁	1292	1247	0.97
6	A₁	1151	1111	0.27
7	A₁	955	922	0.12
8	A₁	703	678	2.71
9	A₁	513	495	0.00
10	A₂	3070	2964	0.00
11	A₂	1146	1107	0.00
12	A₂	976	942	0.00
13	A₂	950	917	0.00
14	A₂	379	366	0.00
15	B₁	3072	2965	20.75
16	B₁	1133	1094	15.17
17	B₁	903	871	0.46
18	B₁	684	660	50.49
19	B₁	104	100	3.93
20	B₂	3163	3054	3.53
21	B₂	3039	2934	68.60
22	B₂	1488	1436	0.21
23	B₂	1370	1323	3.17
24	B₂	1256	1213	9.04
25	B₂	970	936	8.56
26	B₂	825	796	0.63
27	B₂	628	606	0.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.260
C2	0.000	1.354	-0.008
C3	0.000	-1.354	-0.008
C4	0.000	0.663	-1.339
C5	0.000	-0.663	-1.339
H6	-0.883	1.983	0.124
H7	0.883	1.983	0.124
H8	0.883	-1.983	0.124
H9	-0.883	-1.983	0.124
H10	0.000	1.255	-2.248
H11	0.000	-1.255	-2.248

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8554	1.8554	2.6825	2.6825	2.4500	2.4500	2.4500	2.4500	3.7256	3.7256
C2	1.8554		2.7080	1.4992	2.4165	1.0923	1.0923	3.4543	3.4543	2.2417	3.4380
C3	1.8554	2.7080		2.4165	1.4992	3.4543	3.4543	1.0923	1.0923	3.4380	2.2417
C4	2.6825	1.4992	2.4165		1.3264	2.1593	2.1593	3.1500	3.1500	1.0843	2.1222
C5	2.6825	2.4165	1.4992	1.3264		3.1500	3.1500	2.1593	2.1593	2.1222	1.0843
H6	2.4500	1.0923	3.4543	2.1593	3.1500		1.7665	4.3414	3.9657	2.6338	4.1094
H7	2.4500	1.0923	3.4543	2.1593	3.1500	1.7665		3.9657	4.3414	2.6338	4.1094
H8	2.4500	3.4543	1.0923	3.1500	2.1593	4.3414	3.9657		1.7665	4.1094	2.6338
H9	2.4500	3.4543	1.0923	3.1500	2.1593	3.9657	4.3414	1.7665		4.1094	2.6338
H10	3.7256	2.2417	3.4380	1.0843	2.1222	2.6338	2.6338	4.1094	4.1094		2.5091
H11	3.7256	3.4380	2.2417	2.1222	1.0843	4.1094	4.1094	2.6338	2.6338	2.5091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.700	S1	C2	H6	109.703
S1	C2	H7	109.703	S1	C3	C5	105.700
S1	C3	H8	109.703	S1	C3	H9	109.703
C2	S1	C3	93.729	C2	C4	C5	117.435
C2	C4	H10	119.516	C3	C5	C4	117.435
C3	C5	H11	119.516	C4	C2	H6	111.897
C4	C2	H7	111.897	C4	C5	H11	123.049
C5	C3	H8	111.897	C5	C3	H9	111.897
C5	C4	H10	123.049	H6	C2	H7	107.920
H8	C3	H9	107.920

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

using model chemistry: B3LYP/TZVP

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	-0.035
2	C	-0.277
3	C	-0.277
4	C	-0.138
5	C	-0.138
6	H	0.147
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.139
11	H	0.139

<r²>	129.849
(<r²>)^1/2	11.395

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

using model chemistry: B3LYP/TZVP

States and conformations

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