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	hartrees
Energy at 0K	-592.340163
Energy at 298.15K	-592.346349
Nuclear repulsion energy	273.366838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3125	1.79
2	A	3236	3089	9.36
3	A	3218	3072	9.48
4	A	3143	3000	14.78
5	A	3057	2917	34.32
6	A	1619	1545	3.29
7	A	1523	1454	4.18
8	A	1511	1443	14.68
9	A	1433	1368	0.32
10	A	1402	1338	0.68
11	A	1272	1214	12.09
12	A	1199	1145	12.10
13	A	1113	1062	2.89
14	A	1077	1028	4.35
15	A	1004	958	1.40
16	A	870	830	15.16
17	A	761	727	0.36
18	A	682	651	2.11
19	A	560	534	0.62
20	A	306	292	0.92
21	A	3115	2973	17.24
22	A	1502	1434	10.55
23	A	1068	1019	0.92
24	A	902	861	0.30
25	A	828	790	14.93
26	A	700	668	82.86
27	A	575	548	0.34
28	A	477	455	6.96
29	A	233	223	3.86
30	A	99	95	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.381	-1.549	0.000
C2	-1.431	-1.031	0.000
H3	-2.135	1.070	0.000
C4	-1.296	0.385	0.000
C5	0.000	0.811	0.000
H6	-0.031	-2.730	0.000
C7	-0.230	-1.670	0.000
S8	1.077	-0.548	0.000
H9	-0.314	2.914	0.000
H10	1.130	2.419	0.881
H11	1.130	2.419	-0.881
C12	0.519	2.209	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0824	2.6305	2.2174	3.3524	2.6309	2.1546	3.6006	4.9181	5.3714	5.3714	4.7470
C2	1.0824		2.2158	1.4220	2.3322	2.2020	1.3601	2.5543	4.0996	4.3861	4.3861	3.7814
H3	2.6305	2.2158		1.0833	2.1510	4.3441	3.3368	3.5968	2.5914	3.6414	3.6414	2.8881
C4	2.2174	1.4220	1.0833		1.3644	3.3622	2.3143	2.5500	2.7128	3.2866	3.2866	2.5734
C5	3.3524	2.3322	2.1510	1.3644		3.5409	2.4908	1.7336	2.1263	2.1542	2.1542	1.4916
H6	2.6309	2.2020	4.3441	3.3622	3.5409		1.0793	2.4476	5.6509	5.3513	5.3513	4.9698
C7	2.1546	1.3601	3.3368	2.3143	2.4908	1.0793		1.7227	4.5838	4.3979	4.3979	3.9503
S8	3.6006	2.5543	3.5968	2.5500	1.7336	2.4476	1.7227		3.7305	3.0951	3.0951	2.8128
H9	4.9181	4.0996	2.5914	2.7128	2.1263	5.6509	4.5838	3.7305		1.7629	1.7629	1.0908
H10	5.3714	4.3861	3.6414	3.2866	2.1542	5.3513	4.3979	3.0951	1.7629		1.7625	1.0930
H11	5.3714	4.3861	3.6414	3.2866	2.1542	5.3513	4.3979	3.0951	1.7629	1.7625		1.0930
C12	4.7470	3.7814	2.8881	2.5734	1.4916	4.9698	3.9503	2.8128	1.0908	1.0930	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.036	H1	C2	C7	123.402
C2	C4	H3	123.796	C2	C4	C5	113.630
C2	C7	H6	128.659	C2	C7	S8	111.366
H3	C4	C5	122.574	C4	C2	C7	112.562
C4	C5	S8	110.227	C4	C5	C12	128.536
C5	S8	C7	92.215	C5	C12	H9	109.877
C5	C12	H10	111.990	C5	C12	H11	111.990
H6	C7	S8	119.975	S8	C5	C12	121.237
H9	C12	H10	107.659	H9	C12	H11	107.659
H10	C12	H11	107.467

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

using model chemistry: mPW1PW91/6-311G*

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	0.207
2	C	-0.188
3	H	0.205
4	C	-0.186
5	C	-0.179
6	H	0.239
7	C	-0.415
8	S	0.284
9	H	0.240
10	H	0.245
11	H	0.245
12	C	-0.698

	x	y	z	Total
	-0.456	0.542	0.000	0.708
CHELPG
AIM
ESP

<r²>	176.457
(<r²>)^1/2	13.284

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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