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	hartrees
Energy at 0K	-591.941570
Energy at 298.15K	-591.947561
Nuclear repulsion energy	268.690576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3146	1.47
2	A'	3169	3136	1.61
3	A'	3125	3093	7.76
4	A'	3052	3020	19.02
5	A'	2965	2934	38.04
6	A'	1552	1536	3.45
7	A'	1467	1452	12.18
8	A'	1422	1407	3.05
9	A'	1386	1372	4.41
10	A'	1372	1358	0.85
11	A'	1219	1206	3.65
12	A'	1150	1138	2.56
13	A'	1074	1063	4.57
14	A'	985	974	9.45
15	A'	927	917	2.77
16	A'	846	837	17.29
17	A'	813	805	5.46
18	A'	651	644	0.28
19	A'	534	528	0.25
20	A'	313	310	0.92
21	A"	3017	2986	21.75
22	A"	1454	1439	8.41
23	A"	1027	1016	2.77
24	A"	823	815	0.08
25	A"	726	718	86.45
26	A"	635	628	1.16
27	A"	579	573	13.79
28	A"	445	440	0.29
29	A"	225	223	4.06
30	A"	104	103	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.224	0.803	0.000
C2	-1.256	0.296	0.000
C3	0.000	0.988	0.000
C4	1.058	0.106	0.000
H5	-1.908	-1.828	0.000
C6	-1.127	-1.070	0.000
S7	0.540	-1.550	0.000
H8	1.192	2.795	0.000
H9	-0.342	2.934	0.886
H10	-0.342	2.934	-0.886
C11	0.137	2.486	0.000
H12	2.123	0.335	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0924	2.2316	3.3552	2.6502	2.1707	3.6295	3.9545	2.9783	2.9783	2.8992	4.3715
C2	1.0924		1.4343	2.3221	2.2221	1.3725	2.5754	3.4986	2.9295	2.9295	2.5953	3.3790
C3	2.2316	1.4343		1.3774	3.4019	2.3469	2.5947	2.1649	2.1656	2.1656	1.5039	2.2206
C4	3.3552	2.3221	1.3774		3.5412	2.4820	1.7354	2.6925	3.2776	3.2776	2.5516	1.0888
H5	2.6502	2.2221	3.4019	3.5412		1.0881	2.4635	5.5667	5.0912	5.0912	4.7742	4.5746
C6	2.1707	1.3725	2.3469	2.4820	1.0881		1.7346	4.5081	4.1760	4.1760	3.7741	3.5409
S7	3.6295	2.5754	2.5947	1.7354	2.4635	1.7346		4.3940	4.6551	4.6551	4.0557	2.4617
H8	3.9545	3.4986	2.1649	2.6925	5.5667	4.5081	4.3940		1.7767	1.7767	1.0995	2.6301
H9	2.9783	2.9295	2.1656	3.2776	5.0912	4.1760	4.6551	1.7767		1.7724	1.1025	3.6894
H10	2.9783	2.9295	2.1656	3.2776	5.0912	4.1760	4.6551	1.7767	1.7724		1.1025	3.6894
C11	2.8992	2.5953	1.5039	2.5516	4.7742	3.7741	4.0557	1.0995	1.1025	1.1025		2.9269
H12	4.3715	3.3790	2.2206	1.0888	4.5746	3.5409	2.4617	2.6301	3.6894	3.6894	2.9269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.503	H1	C2	C6	123.037
C2	C3	C4	111.342	C2	C3	C11	124.071
C2	C6	H5	128.765	C2	C6	S7	111.439
C3	C2	C6	113.460	C3	C4	S7	112.427
C3	C4	H12	128.039	C3	C11	H8	111.578
C3	C11	H9	111.442	C3	C11	H10	111.442
C4	C3	C11	124.587	C4	S7	C6	91.332
H5	C6	S7	119.795	S7	C4	H12	119.534
H8	C11	H9	107.579	H8	C11	H10	107.579
H9	C11	H10	106.987

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)

using model chemistry: PBEPBE/6-311G*

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	H	0.188
2	C	-0.166
3	C	0.074
4	C	-0.416
5	H	0.230
6	C	-0.404
7	S	0.288
8	H	0.225
9	H	0.232
10	H	0.232
11	C	-0.708
12	H	0.223

	x	y	z	Total
	-0.316	0.844	0.000	0.901
CHELPG
AIM
ESP

	x	y	z
x	11.048	-0.477	0.000
y	-0.477	13.548	0.000
z	0.000	0.000	5.509

<r²>	189.185
(<r²>)^1/2	13.754

All results from a given calculation for C5H6S (Thiophene, 3-methyl-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)