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	hartrees
Energy at 0K	-552.912576
Energy at 298.15K	-552.916827
HF Energy	-552.912576
Nuclear repulsion energy	200.961695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3166	1.04
2	A₁	3179	3124	8.64
3	A₁	1425	1401	7.96
4	A₁	1368	1345	0.96
5	A₁	1086	1067	4.11
6	A₁	1042	1024	3.11
7	A₁	822	807	22.54
8	A₁	605	594	0.25
9	A₂	873	858	0.00
10	A₂	649	637	0.00
11	A₂	555	545	0.00
12	B₁	833	819	0.07
13	B₁	697	685	147.61
14	B₁	443	435	1.19
15	B₂	3219	3164	1.41
16	B₂	3165	3111	5.81
17	B₂	1517	1490	0.48
18	B₂	1246	1225	10.76
19	B₂	1087	1069	5.39
20	B₂	860	845	1.55
21	B₂	731	718	0.46

Atom	y (Å)	z (Å)
S1	0.000	1.203
C2	1.247	-0.008
C3	-1.247	-0.008
C4	0.716	-1.281
C5	-0.716	-1.281
H6	2.290	0.289
H7	-2.290	0.289
H8	1.326	-2.181
H9	-1.326	-2.181

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7385	1.7385	2.5853	2.5853	2.4654	2.4654	3.6352	3.6352
C2	1.7385		2.4930	1.3785	2.3388	1.0849	3.5487	2.1743	3.3673
C3	1.7385	2.4930		2.3388	1.3785	3.5487	1.0849	3.3673	2.1743
C4	2.5853	1.3785	2.3388		1.4319	2.2231	3.3910	1.0877	2.2317
C5	2.5853	2.3388	1.3785	1.4319		3.3910	2.2231	2.2317	1.0877
H6	2.4654	1.0849	3.5487	2.2231	3.3910		4.5793	2.6521	4.3792
H7	2.4654	3.5487	1.0849	3.3910	2.2231	4.5793		4.3792	2.6521
H8	3.6352	2.1743	3.3673	1.0877	2.2317	2.6521	4.3792		2.6519
H9	3.6352	3.3673	2.1743	2.2317	1.0877	4.3792	2.6521	2.6519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.936	S1	C2	H6	119.900
S1	C3	C5	111.936	S1	C3	H7	119.900
C2	S1	C3	91.337	C2	C4	C5	112.396
C2	C4	H8	123.749	C3	C5	C4	112.396
C3	C5	H9	123.749	C4	C2	H6	128.164
C4	C5	H9	123.855	C5	C3	H7	128.164
C5	C4	H8	123.855

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B97D3/6-31+G**

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	0.050
2	C	-0.244
3	C	-0.244
4	C	-0.098
5	C	-0.098
6	H	0.174
7	H	0.174
8	H	0.143
9	H	0.143

<r²>	113.653
(<r²>)^1/2	10.661

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)