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	hartrees
Energy at 0K	-591.894884
Energy at 298.15K	-591.900867
Nuclear repulsion energy	270.692768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3165	0.50
2	A	3160	3124	6.01
3	A	3142	3107	7.63
4	A	3066	3031	10.83
5	A	2974	2940	36.18
6	A	1546	1528	2.39
7	A	1465	1448	7.86
8	A	1446	1430	10.49
9	A	1370	1354	0.16
10	A	1344	1329	1.63
11	A	1216	1202	11.16
12	A	1155	1142	9.94
13	A	1070	1058	3.41
14	A	1042	1030	5.55
15	A	961	950	1.93
16	A	835	825	12.23
17	A	727	719	0.36
18	A	653	646	1.46
19	A	539	532	0.51
20	A	297	294	0.87
21	A	3034	3000	11.23
22	A	1434	1417	10.43
23	A	1018	1006	0.49
24	A	858	848	0.21
25	A	786	777	17.16
26	A	667	659	79.47
27	A	552	546	0.66
28	A	458	453	6.45
29	A	224	221	3.33
30	A	97	96	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-2.403	-1.565	0.000
C2	-1.445	-1.040	0.000
H3	-2.159	1.076	0.000
C4	-1.312	0.385	0.000
C5	0.000	0.821	0.000
H6	-0.024	-2.757	0.000
C7	-0.228	-1.687	0.000
S8	1.089	-0.551	0.000
H9	-0.325	2.934	0.000
H10	1.137	2.443	0.890
H11	1.137	2.443	-0.890
C12	0.520	2.229	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0923	2.6528	2.2345	3.3864	2.6613	2.1782	3.6365	4.9557	5.4213	5.4213	4.7895
C2	1.0923		2.2335	1.4312	2.3563	2.2290	1.3781	2.5812	4.1289	4.4265	4.4265	3.8142
H3	2.6528	2.2335		1.0932	2.1738	4.3877	3.3707	3.6330	2.6099	3.6774	3.6774	2.9164
C4	2.2345	1.4312	1.0932		1.3826	3.3956	2.3379	2.5773	2.7334	3.3207	3.3207	2.5994
C5	3.3864	2.3563	2.1738	1.3826		3.5777	2.5180	1.7520	2.1381	2.1718	2.1718	1.5008
H6	2.6613	2.2290	4.3877	3.3956	3.5777		1.0894	2.4702	5.6988	5.4015	5.4015	5.0149
C7	2.1782	1.3781	3.3707	2.3379	2.5180	1.0894		1.7393	4.6219	4.4398	4.4398	3.9863
S8	3.6365	2.5812	3.6330	2.5773	1.7520	2.4702	1.7393		3.7616	3.1241	3.1241	2.8375
H9	4.9557	4.1289	2.6099	2.7334	2.1381	5.6988	4.6219	3.7616		1.7813	1.7813	1.1015
H10	5.4213	4.4265	3.6774	3.3207	2.1718	5.4015	4.4398	3.1241	1.7813		1.7800	1.1039
H11	5.4213	4.4265	3.6774	3.3207	2.1718	5.4015	4.4398	3.1241	1.7813	1.7800		1.1039
C12	4.7895	3.8142	2.9164	2.5994	1.5008	5.0149	3.9863	2.8375	1.1015	1.1039	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.072	H1	C2	C7	123.288
C2	C4	H3	123.896	C2	C4	C5	113.728
C2	C7	H6	128.822	C2	C7	S8	111.263
H3	C4	C5	122.376	C4	C2	C7	112.640
C4	C5	S8	110.057	C4	C5	C12	128.673
C5	S8	C7	92.312	C5	C12	H9	109.540
C5	C12	H10	112.080	C5	C12	H11	112.080
H6	C7	S8	119.916	S8	C5	C12	121.270
H9	C12	H10	107.746	H9	C12	H11	107.746
H10	C12	H11	107.459

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)

using model chemistry: PBEPBE/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
1	H	0.148
2	C	-0.253
3	H	0.143
4	C	0.041
5	C	0.058
6	H	0.178
7	C	-0.151
8	S	-0.039
9	H	0.182
10	H	0.190
11	H	0.190
12	C	-0.686

	x	y	z	Total
	-0.341	0.644	0.000	0.729
CHELPG
AIM
ESP

	x	y	z
x	12.825	0.476	0.000
y	0.476	13.504	0.000
z	0.000	0.000	7.449

<r²>	179.786
(<r²>)^1/2	13.408

All results from a given calculation for C5H6S (Thiophene, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)