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	hartrees
Energy at 0K	-592.339943
Energy at 298.15K	-592.346156
Nuclear repulsion energy	270.768288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3125	1.43
2	A'	3263	3114	1.40
3	A'	3223	3076	7.18
4	A'	3144	3000	19.35
5	A'	3055	2916	36.37
6	A'	1624	1549	3.52
7	A'	1519	1450	13.34
8	A'	1480	1412	4.01
9	A'	1441	1376	5.81
10	A'	1423	1359	0.73
11	A'	1270	1212	3.33
12	A'	1196	1142	2.11
13	A'	1115	1064	4.71
14	A'	1020	974	9.19
15	A'	959	915	3.03
16	A'	883	842	18.40
17	A'	853	814	8.67
18	A'	675	644	0.39
19	A'	553	528	0.36
20	A'	322	307	0.96
21	A"	3112	2970	22.09
22	A"	1505	1437	8.61
23	A"	1068	1020	2.84
24	A"	885	845	0.01
25	A"	772	737	88.31
26	A"	684	653	3.80
27	A"	605	577	14.56
28	A"	463	442	0.09
29	A"	235	224	4.18
30	A"	112	106	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.210	0.788	0.000
C2	-1.249	0.288	0.000
C3	0.000	0.979	0.000
C4	1.050	0.107	0.000
H5	-1.890	-1.817	0.000
C6	-1.115	-1.066	0.000
S7	0.539	-1.536	0.000
H8	1.175	2.780	0.000
H9	-0.347	2.911	0.880
H10	-0.347	2.911	-0.880
C11	0.130	2.470	0.000
H12	2.104	0.341	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0832	2.2185	3.3300	2.6243	2.1533	3.5997	3.9284	2.9587	2.9587	2.8822	4.3372
C2	1.0832		1.4280	2.3059	2.2001	1.3605	2.5542	3.4772	2.9102	2.9102	2.5818	3.3536
C3	2.2185	1.4280		1.3647	3.3753	2.3296	2.5726	2.1503	2.1504	2.1504	1.4965	2.1987
C4	3.3300	2.3059	1.3647		3.5134	2.4618	1.7207	2.6758	3.2533	3.2533	2.5357	1.0800
H5	2.6243	2.2001	3.3753	3.5134		1.0793	2.4452	5.5254	5.0505	5.0505	4.7393	4.5397
C6	2.1533	1.3605	2.3296	2.4618	1.0793		1.7191	4.4764	4.1448	4.1448	3.7490	3.5127
S7	3.5997	2.5542	2.5726	1.7207	2.4452	1.7191		4.3627	4.6188	4.6188	4.0271	2.4438
H8	3.9284	3.4772	2.1503	2.6758	5.5254	4.4764	4.3627		1.7631	1.7631	1.0905	2.6099
H9	2.9587	2.9102	2.1504	3.2533	5.0505	4.1448	4.6188	1.7631		1.7597	1.0933	3.6585
H10	2.9587	2.9102	2.1504	3.2533	5.0505	4.1448	4.6188	1.7631	1.7597		1.0933	3.6585
C11	2.8822	2.5818	1.4965	2.5357	4.7393	3.7490	4.0271	1.0905	1.0933	1.0933		2.9037
H12	4.3372	3.3536	2.1987	1.0800	4.5397	3.5127	2.4438	2.6099	3.6585	3.6585	2.9037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.539	H1	C2	C6	123.164
C2	C3	C4	111.296	C2	C3	C11	123.951
C2	C6	H5	128.403	C2	C6	S7	111.539
C3	C2	C6	113.297	C3	C4	S7	112.470
C3	C4	H12	127.773	C3	C11	H8	111.479
C3	C11	H9	111.319	C3	C11	H10	111.319
C4	C3	C11	124.752	C4	S7	C6	91.398
H5	C6	S7	120.058	S7	C4	H12	119.757
H8	C11	H9	107.674	H8	C11	H10	107.674
H9	C11	H10	107.167

All results from a given calculation for C₅H₆S (Thiophene, 3-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	0.204
2	C	-0.188
3	C	0.046
4	C	-0.428
5	H	0.244
6	C	-0.412
7	S	0.296
8	H	0.232
9	H	0.239
10	H	0.239
11	C	-0.709
12	H	0.238

	x	y	z	Total
	-0.344	0.872	0.000	0.938
CHELPG
AIM
ESP

<r²>	186.580
(<r²>)^1/2	13.659

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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