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	hartrees
Energy at 0K	-551.374107
Energy at 298.15K	-551.378792
Nuclear repulsion energy	204.228779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3394	3084	2.53
2	A₁	3359	3052	4.98
3	A₁	1550	1408	18.95
4	A₁	1517	1378	0.20
5	A₁	1194	1085	4.29
6	A₁	1099	999	1.62
7	A₁	888	807	32.81
8	A₁	656	596	0.66
9	A₂	1052	956	0.00
10	A₂	803	729	0.00
11	A₂	614	558	0.00
12	B₁	1028	934	0.41
13	B₁	809	735	145.40
14	B₁	489	445	0.09
15	B₂	3391	3081	0.81
16	B₂	3344	3039	4.88
17	B₂	1700	1545	0.00
18	B₂	1400	1272	7.94
19	B₂	1198	1088	2.63
20	B₂	942	856	1.44
21	B₂	808	734	0.00

Atom	y (Å)	z (Å)
S1	0.000	1.182
C2	1.229	-0.010
C3	-1.229	-0.010
C4	0.715	-1.253
C5	-0.715	-1.253
H6	2.260	0.271
H7	-2.260	0.271
H8	1.312	-2.143
H9	-1.312	-2.143

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7117	1.7117	2.5379	2.5379	2.4363	2.4363	3.5745	3.5745
C2	1.7117		2.4571	1.3449	2.3073	1.0689	3.4996	2.1346	3.3175
C3	1.7117	2.4571		2.3073	1.3449	3.4996	1.0689	3.3175	2.1346
C4	2.5379	1.3449	2.3073		1.4306	2.1702	3.3429	1.0716	2.2143
C5	2.5379	2.3073	1.3449	1.4306		3.3429	2.1702	2.2143	1.0716
H6	2.4363	1.0689	3.4996	2.1702	3.3429		4.5195	2.5937	4.3115
H7	2.4363	3.4996	1.0689	3.3429	2.1702	4.5195		4.3115	2.5937
H8	3.5745	2.1346	3.3175	1.0716	2.2143	2.5937	4.3115		2.6247
H9	3.5745	3.3175	2.1346	2.2143	1.0716	4.3115	2.5937	2.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.699	S1	C2	H6	120.603
S1	C3	C5	111.699	S1	C3	H7	120.603
C2	S1	C3	91.736	C2	C4	C5	112.433
C2	C4	H8	123.709	C3	C5	C4	112.433
C3	C5	H9	123.709	C4	C2	H6	127.698
C4	C5	H9	123.858	C5	C3	H7	127.698
C5	C4	H8	123.858

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.408
2	C	-0.088
3	C	-0.088
4	C	0.015
5	C	0.015
6	H	0.142
7	H	0.142
8	H	0.135
9	H	0.135

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)