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	hartrees
Energy at 0K	-551.382362
Energy at 298.15K	-551.387048
Nuclear repulsion energy	203.877255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	3092	2.49
2	A₁	3360	3059	5.34
3	A₁	1558	1419	20.25
4	A₁	1517	1381	0.05
5	A₁	1194	1087	4.16
6	A₁	1097	999	1.53
7	A₁	884	804	33.30
8	A₁	654	595	0.80
9	A₂	1048	954	0.00
10	A₂	801	729	0.00
11	A₂	614	559	0.00
12	B₁	1029	937	0.36
13	B₁	809	736	144.91
14	B₁	486	443	0.07
15	B₂	3394	3090	0.91
16	B₂	3345	3045	4.98
17	B₂	1706	1553	0.00
18	B₂	1399	1274	8.45
19	B₂	1198	1091	2.37
20	B₂	944	859	1.40
21	B₂	805	733	0.00

Atom	y (Å)	z (Å)
S1	0.000	1.186
C2	1.231	-0.014
C3	-1.231	-0.014
C4	0.716	-1.254
C5	-0.716	-1.254
H6	2.262	0.266
H7	-2.262	0.266
H8	1.312	-2.145
H9	-1.312	-2.145

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7187	1.7187	2.5428	2.5428	2.4421	2.4421	3.5795	3.5795
C2	1.7187		2.4624	1.3435	2.3089	1.0686	3.5048	2.1327	3.3181
C3	1.7187	2.4624		2.3089	1.3435	3.5048	1.0686	3.3181	2.1327
C4	2.5428	1.3435	2.3089		1.4320	2.1689	3.3442	1.0715	2.2149
C5	2.5428	2.3089	1.3435	1.4320		3.3442	2.1689	2.2149	1.0715
H6	2.4421	1.0686	3.5048	2.1689	3.3442		4.5249	2.5917	4.3117
H7	2.4421	3.5048	1.0686	3.3442	2.1689	4.5249		4.3117	2.5917
H8	3.5795	2.1327	3.3181	1.0715	2.2149	2.5917	4.3117		2.6241
H9	3.5795	3.3181	2.1327	2.2149	1.0715	4.3117	2.5917	2.6241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.697	S1	C2	H6	120.570
S1	C3	C5	111.697	S1	C3	H7	120.570
C2	S1	C3	91.509	C2	C4	C5	112.549
C2	C4	H8	123.653	C3	C5	C4	112.549
C3	C5	H9	123.653	C4	C2	H6	127.733
C4	C5	H9	123.799	C5	C3	H7	127.733
C5	C4	H8	123.799

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/aug-cc-pVTZ

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	-0.152
2	C	-0.311
3	C	-0.311
4	C	-0.595
5	C	-0.595
6	H	0.500
7	H	0.500
8	H	0.482
9	H	0.482

<r²>	111.216
(<r²>)^1/2	10.546

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)