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	hartrees
Energy at 0K	-592.240900
Energy at 298.15K	-592.247095
Nuclear repulsion energy	265.223490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3180	1.04
2	A'	3296	3171	1.18
3	A'	3228	3105	6.62
4	A'	3132	3013	18.31
5	A'	3039	2923	35.81
6	A'	1629	1567	1.52
7	A'	1542	1483	12.66
8	A'	1504	1447	9.84
9	A'	1466	1410	0.71
10	A'	1411	1357	4.36
11	A'	1280	1231	6.72
12	A'	1192	1146	2.93
13	A'	1139	1096	2.57
14	A'	1046	1007	8.75
15	A'	955	919	2.22
16	A'	816	785	21.35
17	A'	778	748	2.31
18	A'	648	623	2.17
19	A'	535	514	1.82
20	A'	325	313	0.94
21	A"	3094	2977	24.76
22	A"	1531	1473	8.28
23	A"	1101	1059	7.21
24	A"	929	894	0.19
25	A"	796	766	85.93
26	A"	720	693	7.07
27	A"	616	593	13.67
28	A"	445	429	0.05
29	A"	234	225	2.50
30	A"	120	116	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.221	0.810	0.000
C2	-1.266	0.297	0.000
C3	0.000	0.999	0.000
C4	1.069	0.147	0.000
H5	-1.935	-1.808	0.000
C6	-1.157	-1.061	0.000
S7	0.568	-1.587	0.000
H8	1.157	2.824	0.000
H9	-0.373	2.938	0.883
H10	-0.373	2.938	-0.883
C11	0.111	2.502	0.000
H12	2.121	0.387	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0842	2.2292	3.3563	2.6334	2.1520	3.6768	3.9333	2.9540	2.9540	2.8820	4.3628
C2	1.0842		1.4476	2.3398	2.2088	1.3621	2.6285	3.5013	2.9246	2.9246	2.6003	3.3882
C3	2.2292	1.4476		1.3668	3.4092	2.3625	2.6467	2.1614	2.1633	2.1633	1.5077	2.2075
C4	3.3563	2.3398	1.3668		3.5843	2.5328	1.8044	2.6788	3.2633	3.2633	2.5426	1.0790
H5	2.6334	2.2088	3.4092	3.5843		1.0786	2.5125	5.5696	5.0741	5.0741	4.7716	4.6119
C6	2.1520	1.3621	2.3625	2.5328	1.0786		1.8032	4.5222	4.1697	4.1697	3.7823	3.5837
S7	3.6768	2.6285	2.6467	1.8044	2.5125	1.8032		4.4499	4.7048	4.7048	4.1141	2.5113
H8	3.9333	3.5013	2.1614	2.6788	5.5696	4.5222	4.4499		1.7701	1.7701	1.0940	2.6212
H9	2.9540	2.9246	2.1633	3.2633	5.0741	4.1697	4.7048	1.7701		1.7665	1.0975	3.6753
H10	2.9540	2.9246	2.1633	3.2633	5.0741	4.1697	4.7048	1.7701	1.7665		1.0975	3.6753
C11	2.8820	2.6003	1.5077	2.5426	4.7716	3.7823	4.1141	1.0940	1.0975	1.0975		2.9178
H12	4.3628	3.3882	2.2075	1.0790	4.6119	3.5837	2.5113	2.6212	3.6753	3.6753	2.9178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.765	H1	C2	C6	122.811
C2	C3	C4	112.451	C2	C3	C11	123.241
C2	C6	H5	129.273	C2	C6	S7	111.523
C3	C2	C6	114.424	C3	C4	S7	112.414
C3	C4	H12	128.607	C3	C11	H8	111.358
C3	C11	H9	111.304	C3	C11	H10	111.304
C4	C3	C11	124.308	C4	S7	C6	89.189
H5	C6	S7	119.204	S7	C4	H12	118.979
H8	C11	H9	107.749	H8	C11	H10	107.749
H9	C11	H10	107.176

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

using model chemistry: B3LYP/6-31G

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	0.139
2	C	-0.041
3	C	0.180
4	C	-0.508
5	H	0.167
6	C	-0.472
7	S	0.388
8	H	0.145
9	H	0.154
10	H	0.154
11	C	-0.467
12	H	0.161

	x	y	z	Total
	-0.570	1.296	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	10.239	-0.505	0.000
y	-0.505	12.330	0.000
z	0.000	0.000	4.616

<r²>	192.874
(<r²>)^1/2	13.888

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

using model chemistry: B3LYP/6-31G

States and conformations

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