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	hartrees
Energy at 0K	-592.339576
Energy at 298.15K	-592.345758
Nuclear repulsion energy	268.949065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3147	0.68
2	A'	3253	3136	0.92
3	A'	3209	3094	5.86
4	A'	3120	3008	18.26
5	A'	3034	2925	38.48
6	A'	1598	1540	3.23
7	A'	1501	1447	12.97
8	A'	1459	1407	4.59
9	A'	1424	1373	1.88
10	A'	1409	1359	3.28
11	A'	1259	1214	3.64
12	A'	1184	1141	2.39
13	A'	1111	1071	4.31
14	A'	1013	977	7.81
15	A'	946	912	3.24
16	A'	859	828	17.94
17	A'	828	798	6.82
18	A'	662	639	0.52
19	A'	543	523	0.46
20	A'	321	310	0.96
21	A"	3086	2976	18.20
22	A"	1489	1436	7.39
23	A"	1061	1023	1.79
24	A"	893	861	0.02
25	A"	774	746	84.73
26	A"	687	662	5.16
27	A"	604	582	14.65
28	A"	458	441	0.03
29	A"	235	226	3.77
30	A"	117	113	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.792	0.000
C2	-1.256	0.290	0.000
C3	0.000	0.986	0.000
C4	1.057	0.111	0.000
H5	-1.903	-1.822	0.000
C6	-1.124	-1.072	0.000
S7	0.545	-1.549	0.000
H8	1.175	2.797	0.000
H9	-0.353	2.926	0.883
H10	-0.353	2.926	-0.883
C11	0.127	2.487	0.000
H12	2.113	0.349	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0851	2.2266	3.3453	2.6332	2.1621	3.6214	3.9413	2.9680	2.9680	2.8928	4.3536
C2	1.0851		1.4365	2.3204	2.2084	1.3684	2.5738	3.4929	2.9230	2.9230	2.5961	3.3697
C3	2.2266	1.4365		1.3721	3.3920	2.3449	2.5927	2.1590	2.1602	2.1602	1.5060	2.2069
C4	3.3453	2.3204	1.3721		3.5354	2.4811	1.7373	2.6885	3.2694	3.2694	2.5512	1.0820
H5	2.6332	2.2084	3.3920	3.5354		1.0814	2.4629	5.5508	5.0716	5.0716	4.7627	4.5647
C6	2.1621	1.3684	2.3449	2.4811	1.0814		1.7350	4.5007	4.1661	4.1661	3.7721	3.5344
S7	3.6214	2.5738	2.5927	1.7373	2.4629	1.7350		4.3915	4.6483	4.6483	4.0571	2.4614
H8	3.9413	3.4929	2.1590	2.6885	5.5508	4.5007	4.3915		1.7696	1.7696	1.0936	2.6221
H9	2.9680	2.9230	2.1602	3.2694	5.0716	4.1661	4.6483	1.7696		1.7657	1.0965	3.6745
H10	2.9680	2.9230	2.1602	3.2694	5.0716	4.1661	4.6483	1.7696	1.7657		1.0965	3.6745
C11	2.8928	2.5961	1.5060	2.5512	4.7627	3.7721	4.0571	1.0936	1.0965	1.0965		2.9184
H12	4.3536	3.3697	2.2069	1.0820	4.5647	3.5344	2.4614	2.6221	3.6745	3.6745	2.9184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.408	H1	C2	C6	123.168
C2	C3	C4	111.395	C2	C3	C11	123.818
C2	C6	H5	128.318	C2	C6	S7	111.515
C3	C2	C6	113.424	C3	C4	S7	112.457
C3	C4	H12	127.727	C3	C11	H8	111.315
C3	C11	H9	111.233	C3	C11	H10	111.233
C4	C3	C11	124.787	C4	S7	C6	91.209
H5	C6	S7	120.167	S7	C4	H12	119.817
H8	C11	H9	107.808	H8	C11	H10	107.808
H9	C11	H10	107.256

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

using model chemistry: B3LYP/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	ESP
1	H	0.130	0.169
2	C	-0.192	-0.276
3	C	0.286	0.302
4	C	-0.247	-0.401
5	H	0.163	0.206
6	C	-0.169	-0.228
7	S	0.041	0.046
8	H	0.151	0.095
9	H	0.162	0.110
10	H	0.162	0.110
11	C	-0.642	-0.367
12	H	0.157	0.235

	x	y	z	Total
	-0.326	0.911	0.000	0.967
CHELPG
AIM
ESP	-0.377	0.883	0.000	0.960

	x	y	z
x	11.607	-0.472	0.000
y	-0.472	13.750	0.000
z	0.000	0.000	7.388

<r²>	189.218
(<r²>)^1/2	13.756

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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