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	hartrees
Energy at 0K	-552.706304
Energy at 298.15K	-552.710709
HF Energy	-552.706304
Nuclear repulsion energy	202.581593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3141	1.35
2	A₁	3255	3107	2.80
3	A₁	1481	1414	11.90
4	A₁	1412	1348	0.29
5	A₁	1109	1059	5.21
6	A₁	1069	1021	2.82
7	A₁	863	824	26.40
8	A₁	621	593	0.11
9	A₂	922	880	0.00
10	A₂	693	662	0.00
11	A₂	577	551	0.00
12	B₁	885	845	0.37
13	B₁	730	697	155.69
14	B₁	460	440	0.94
15	B₂	3288	3139	0.05
16	B₂	3241	3095	3.78
17	B₂	1579	1508	0.18
18	B₂	1282	1224	10.14
19	B₂	1113	1062	5.97
20	B₂	889	849	2.19
21	B₂	766	731	0.28

Atom	y (Å)	z (Å)
S1	0.000	1.191
C2	1.236	-0.006
C3	-1.236	-0.006
C4	0.712	-1.269
C5	-0.712	-1.269
H6	2.277	0.289
H7	-2.277	0.289
H8	1.321	-2.166
H9	-1.321	-2.166

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7209	1.7209	2.5617	2.5617	2.4495	2.4495	3.6081	3.6081
C2	1.7209		2.4727	1.3680	2.3226	1.0815	3.5258	2.1622	3.3480
C3	1.7209	2.4727		2.3226	1.3680	3.5258	1.0815	3.3480	2.1622
C4	2.5617	1.3680	2.3226		1.4246	2.2082	3.3711	1.0840	2.2225
C5	2.5617	2.3226	1.3680	1.4246		3.3711	2.2082	2.2225	1.0840
H6	2.4495	1.0815	3.5258	2.2082	3.3711		4.5542	2.6344	4.3559
H7	2.4495	3.5258	1.0815	3.3711	2.2082	4.5542		4.3559	2.6344
H8	3.6081	2.1622	3.3480	1.0840	2.2225	2.6344	4.3559		2.6423
H9	3.6081	3.3480	2.1622	2.2225	1.0840	4.3559	2.6344	2.6423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.550	S1	C2	H6	120.132
S1	C3	C5	111.550	S1	C3	H7	120.132
C2	S1	C3	91.852	C2	C4	C5	112.524
C2	C4	H8	123.305	C3	C5	C4	112.524
C3	C5	H9	123.305	C4	C2	H6	128.318
C4	C5	H9	124.172	C5	C3	H7	128.318
C5	C4	H8	124.172

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HSEh1PBE/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	0.034
2	C	-0.254
3	C	-0.254
4	C	-0.120
5	C	-0.120
6	H	0.193
7	H	0.193
8	H	0.163
9	H	0.163

<r²>	112.140
(<r²>)^1/2	10.590

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)