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	hartrees
Energy at 0K	-554.098641
Energy at 298.15K	-554.105284
HF Energy	-554.098641
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3086	29.24
2	A₁	2985	2926	0.01
3	A₁	1684	1651	7.73
4	A₁	1486	1457	6.87
5	A₁	1278	1253	1.62
6	A₁	1128	1106	0.36
7	A₁	948	929	0.04
8	A₁	688	675	2.92
9	A₁	507	497	0.01
10	A₂	3018	2959	0.00
11	A₂	1132	1109	0.00
12	A₂	954	935	0.00
13	A₂	918	900	0.00
14	A₂	364	357	0.00
15	B₁	3020	2960	35.35
16	B₁	1120	1098	9.48
17	B₁	894	877	0.01
18	B₁	660	647	42.19
19	B₁	100	98	4.68
20	B₂	3124	3063	7.56
21	B₂	2985	2926	93.10
22	B₂	1482	1453	0.90
23	B₂	1346	1319	1.76
24	B₂	1238	1214	7.53
25	B₂	961	942	7.14
26	B₂	806	791	0.42
27	B₂	615	603	0.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.261
C2	0.000	1.356	-0.005
C3	0.000	-1.356	-0.005
C4	0.000	0.669	-1.344
C5	0.000	-0.669	-1.344
H6	-0.888	1.993	0.130
H7	0.888	1.993	0.130
H8	0.888	-1.993	0.130
H9	-0.888	-1.993	0.130
H10	0.000	1.271	-2.255
H11	0.000	-1.271	-2.255

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8553	1.8553	2.6905	2.6905	2.4583	2.4583	2.4583	2.4583	3.7396	3.7396
C2	1.8553		2.7117	1.5052	2.4281	1.1018	1.1018	3.4677	3.4677	2.2521	3.4591
C3	1.8553	2.7117		2.4281	1.5052	3.4677	3.4677	1.1018	1.1018	3.4591	2.2521
C4	2.6905	1.5052	2.4281		1.3387	2.1717	2.1717	3.1707	3.1707	1.0918	2.1436
C5	2.6905	2.4281	1.5052	1.3387		3.1707	3.1707	2.1717	2.1717	2.1436	1.0918
H6	2.4583	1.1018	3.4677	2.1717	3.1707		1.7769	4.3648	3.9867	2.6461	4.1396
H7	2.4583	1.1018	3.4677	2.1717	3.1707	1.7769		3.9867	4.3648	2.6461	4.1396
H8	2.4583	3.4677	1.1018	3.1707	2.1717	4.3648	3.9867		1.7769	4.1396	2.6461
H9	2.4583	3.4677	1.1018	3.1707	2.1717	3.9867	4.3648	1.7769		4.1396	2.6461
H10	3.7396	2.2521	3.4591	1.0918	2.1436	2.6461	2.6461	4.1396	4.1396		2.5421
H11	3.7396	3.4591	2.2521	2.1436	1.0918	4.1396	4.1396	2.6461	2.6461	2.5421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.812	S1	C2	H6	110.104
S1	C2	H7	110.104	S1	C3	C5	105.812
S1	C3	H8	110.104	S1	C3	H9	110.104
C2	S1	C3	94.277	C2	C4	C5	117.050
C2	C4	H10	119.351	C3	C5	C4	117.050
C3	C5	H11	119.351	C4	C2	H6	111.630
C4	C2	H7	111.630	C4	C5	H11	123.600
C5	C3	H8	111.630	C5	C3	H9	111.630
C5	C4	H10	123.600	H6	C2	H7	107.578
H8	C3	H9	107.578

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

using model chemistry: B97D3/6-31G*

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	0.075
2	C	-0.458
3	C	-0.458
4	C	-0.096
5	C	-0.096
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.147
11	H	0.147

<r²>	130.021
(<r²>)^1/2	11.403

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

using model chemistry: B97D3/6-31G*

States and conformations

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