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	hartrees
Energy at 0K	-41.834241
Energy at 298.15K	-41.840372
Nuclear repulsion energy	106.332737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3157	2.09
2	A'	3290	3150	1.50
3	A'	3234	3097	4.98
4	A'	3173	3038	27.68
5	A'	3065	2935	41.26
6	A'	1623	1554	2.23
7	A'	1522	1457	19.45
8	A'	1493	1430	6.97
9	A'	1438	1376	8.36
10	A'	1412	1352	2.39
11	A'	1252	1199	5.14
12	A'	1184	1134	2.21
13	A'	1108	1061	5.55
14	A'	1018	975	9.94
15	A'	940	900	3.63
16	A'	830	795	18.06
17	A'	797	763	6.87
18	A'	645	618	0.68
19	A'	527	504	0.84
20	A'	304	291	0.98
21	A"	3146	3012	37.34
22	A"	1495	1432	13.22
23	A"	1069	1024	10.26
24	A"	948	908	0.87
25	A"	798	765	107.10
26	A"	730	699	10.72
27	A"	590	565	21.07
28	A"	439	420	0.04
29	A"	232	222	4.52
30	A"	122	117	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-2.245	0.817	0.000
C2	-1.282	0.306	0.000
C3	0.000	1.010	0.000
C4	1.079	0.130	0.000
H5	-1.941	-1.831	0.000
C6	-1.160	-1.076	0.000
S7	0.560	-1.592	0.000
H8	1.185	2.836	0.000
H9	-0.352	2.964	0.889
H10	-0.352	2.964	-0.889
C11	0.131	2.524	0.000
H12	2.140	0.361	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0898	2.2529	3.3938	2.6654	2.1816	3.6976	3.9801	2.9965	2.9965	2.9252	4.4080
C2	1.0898		1.4625	2.3674	2.2364	1.3874	2.6453	3.5338	2.9525	2.9525	2.6298	3.4222
C3	2.2529	1.4625		1.3922	3.4406	2.3867	2.6615	2.1771	2.1752	2.1752	1.5201	2.2357
C4	3.3938	2.3674	1.3922		3.6005	2.5430	1.7981	2.7083	3.2968	3.2968	2.5754	1.0860
H5	2.6654	2.2364	3.4406	3.6005		1.0862	2.5129	5.6173	5.1286	5.1286	4.8229	4.6325
C6	2.1816	1.3874	2.3867	2.5430	1.0862		1.7964	4.5611	4.2144	4.2144	3.8246	3.5995
S7	3.6976	2.6453	2.6615	1.7981	2.5129	1.7964		4.4718	4.7305	4.7305	4.1387	2.5122
H8	3.9801	3.5338	2.1771	2.7083	5.6173	4.5611	4.4718		1.7805	1.7805	1.0997	2.6519
H9	2.9965	2.9525	2.1752	3.2968	5.1286	4.2144	4.7305	1.7805		1.7774	1.1028	3.7108
H10	2.9965	2.9525	2.1752	3.2968	5.1286	4.2144	4.7305	1.7805	1.7774		1.1028	3.7108
C11	2.9252	2.6298	1.5201	2.5754	4.8229	3.8246	4.1387	1.0997	1.1028	1.1028		2.9518
H12	4.4080	3.4222	2.2357	1.0860	4.6325	3.5995	2.5122	2.6519	3.7108	3.7108	2.9518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.282	H1	C2	C6	122.995
C2	C3	C4	112.031	C2	C3	C11	123.693
C2	C6	H5	129.000	C2	C6	S7	111.736
C3	C2	C6	113.724	C3	C4	S7	112.452
C3	C4	H12	128.461	C3	C11	H8	111.393
C3	C11	H9	111.061	C3	C11	H10	111.061
C4	C3	C11	124.276	C4	S7	C6	90.057
H5	C6	S7	119.264	S7	C4	H12	119.088
H8	C11	H9	107.881	H8	C11	H10	107.881
H9	C11	H10	107.392

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

using model chemistry: B1B95/CEP-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	0.318
2	C	0.047
3	C	-0.103
4	C	-0.454
5	H	0.307
6	C	-0.605
7	S	0.171
8	H	0.165
9	H	0.144
10	H	0.144
11	C	-0.461
12	H	0.326

	x	y	z	Total
	-0.532	1.272	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	10.482	-0.498	0.000
y	-0.498	12.670	0.000
z	0.000	0.000	4.496

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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