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	hartrees
Energy at 0K	-592.288369
Energy at 298.15K	-592.294598
Nuclear repulsion energy	270.422709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3138	0.69
2	A'	3287	3128	0.77
3	A'	3244	3087	4.65
4	A'	3167	3013	13.76
5	A'	3068	2919	30.68
6	A'	1633	1554	3.05
7	A'	1518	1444	12.26
8	A'	1490	1418	3.01
9	A'	1444	1374	4.91
10	A'	1423	1354	0.61
11	A'	1270	1208	3.26
12	A'	1199	1140	2.12
13	A'	1118	1064	4.03
14	A'	1019	970	9.46
15	A'	958	912	3.02
16	A'	888	845	15.06
17	A'	858	817	8.58
18	A'	673	641	0.53
19	A'	552	526	0.48
20	A'	321	306	0.90
21	A"	3134	2982	16.98
22	A"	1498	1426	6.51
23	A"	1066	1014	4.35
24	A"	902	858	0.05
25	A"	786	748	71.53
26	A"	696	662	3.98
27	A"	611	581	9.78
28	A"	465	443	0.08
29	A"	237	225	2.88
30	A"	112	107	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.212	0.788	0.000
C2	-1.252	0.287	0.000
C3	0.000	0.980	0.000
C4	1.052	0.107	0.000
H5	-1.894	-1.819	0.000
C6	-1.117	-1.069	0.000
S7	0.539	-1.537	0.000
H8	1.178	2.780	0.000
H9	-0.347	2.913	0.881
H10	-0.347	2.913	-0.881
C11	0.131	2.473	0.000
H12	2.106	0.344	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0836	2.2208	3.3347	2.6267	2.1560	3.6029	3.9323	2.9615	2.9615	2.8861	4.3416
C2	1.0836		1.4307	2.3106	2.2022	1.3628	2.5568	3.4809	2.9134	2.9134	2.5861	3.3584
C3	2.2208	1.4307		1.3672	3.3799	2.3339	2.5749	2.1510	2.1519	2.1519	1.4984	2.2005
C4	3.3347	2.3106	1.3672		3.5196	2.4672	1.7224	2.6760	3.2566	3.2566	2.5390	1.0805
H5	2.6267	2.2022	3.3799	3.5196		1.0800	2.4494	5.5307	5.0557	5.0557	4.7456	4.5472
C6	2.1560	1.3628	2.3339	2.4672	1.0800		1.7214	4.4812	4.1500	4.1500	3.7552	3.5191
S7	3.6029	2.5568	2.5749	1.7224	2.4494	1.7214		4.3644	4.6224	4.6224	4.0311	2.4480
H8	3.9323	3.4809	2.1510	2.6760	5.5307	4.4812	4.3644		1.7660	1.7660	1.0913	2.6076
H9	2.9615	2.9134	2.1519	3.2566	5.0557	4.1500	4.6224	1.7660		1.7614	1.0942	3.6602
H10	2.9615	2.9134	2.1519	3.2566	5.0557	4.1500	4.6224	1.7660	1.7614		1.0942	3.6602
C11	2.8861	2.5861	1.4984	2.5390	4.7456	3.7552	4.0311	1.0913	1.0942	1.0942		2.9049
H12	4.3416	3.3584	2.2005	1.0805	4.5472	3.5191	2.4480	2.6076	3.6602	3.6602	2.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.497	H1	C2	C6	123.196
C2	C3	C4	111.327	C2	C3	C11	123.980
C2	C6	H5	128.342	C2	C6	S7	111.461
C3	C2	C6	113.308	C3	C4	S7	112.386
C3	C4	H12	127.667	C3	C11	H8	111.350
C3	C11	H9	111.248	C3	C11	H10	111.248
C4	C3	C11	124.693	C4	S7	C6	91.518
H5	C6	S7	120.196	S7	C4	H12	119.947
H8	C11	H9	107.806	H8	C11	H10	107.806
H9	C11	H10	107.191

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

using model chemistry: mPW1PW91/6-31G**

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	0.130
2	C	-0.094
3	C	0.107
4	C	-0.389
5	H	0.165
6	C	-0.360
7	S	0.283
8	H	0.140
9	H	0.150
10	H	0.150
11	C	-0.441
12	H	0.159

	x	y	z	Total
	-0.368	0.926	0.000	0.996
CHELPG
AIM
ESP

<r²>	186.550
(<r²>)^1/2	13.658

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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