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	hartrees
Energy at 0K	-592.201418
Energy at 298.15K	-592.207594
Nuclear repulsion energy	269.869740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3139	0.87
2	A'	3271	3130	0.92
3	A'	3226	3086	6.15
4	A'	3146	3010	15.54
5	A'	3052	2920	33.07
6	A'	1621	1551	2.77
7	A'	1523	1457	10.86
8	A'	1483	1419	4.39
9	A'	1443	1381	2.39
10	A'	1428	1366	2.45
11	A'	1268	1213	3.62
12	A'	1197	1145	2.11
13	A'	1118	1070	3.97
14	A'	1021	977	9.20
15	A'	954	913	3.09
16	A'	880	842	15.16
17	A'	850	813	7.68
18	A'	669	640	0.51
19	A'	548	525	0.48
20	A'	320	306	0.87
21	A"	3112	2977	19.11
22	A"	1509	1444	6.67
23	A"	1070	1024	4.41
24	A"	890	851	0.01
25	A"	779	745	73.37
26	A"	686	656	3.67
27	A"	607	581	9.81
28	A"	461	441	0.15
29	A"	235	225	2.86
30	A"	111	106	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.216	0.792	0.000
C2	-1.253	0.289	0.000
C3	0.000	0.982	0.000
C4	1.053	0.107	0.000
H5	-1.899	-1.821	0.000
C6	-1.120	-1.070	0.000
S7	0.540	-1.541	0.000
H8	1.182	2.785	0.000
H9	-0.345	2.921	0.883
H10	-0.345	2.921	-0.883
C11	0.132	2.478	0.000
H12	2.110	0.343	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0859	2.2240	3.3401	2.6316	2.1600	3.6105	3.9400	2.9683	2.9683	2.8910	4.3491
C2	1.0859		1.4325	2.3139	2.2064	1.3652	2.5621	3.4880	2.9208	2.9208	2.5908	3.3639
C3	2.2240	1.4325		1.3696	3.3862	2.3381	2.5807	2.1561	2.1577	2.1577	1.5012	2.2048
C4	3.3401	2.3139	1.3696		3.5265	2.4718	1.7264	2.6814	3.2638	3.2638	2.5433	1.0828
H5	2.6316	2.2064	3.3862	3.5265		1.0822	2.4552	5.5422	5.0673	5.0673	4.7547	4.5563
C6	2.1600	1.3652	2.3381	2.4718	1.0822		1.7256	4.4905	4.1599	4.1599	3.7623	3.5258
S7	3.6105	2.5621	2.5807	1.7264	2.4552	1.7256		4.3740	4.6338	4.6338	4.0396	2.4529
H8	3.9400	3.4880	2.1561	2.6814	5.5422	4.4905	4.3740		1.7697	1.7697	1.0941	2.6124
H9	2.9683	2.9208	2.1577	3.2638	5.0673	4.1599	4.6338	1.7697		1.7652	1.0971	3.6677
H10	2.9683	2.9208	2.1577	3.2638	5.0673	4.1599	4.6338	1.7697	1.7652		1.0971	3.6677
C11	2.8910	2.5908	1.5012	2.5433	4.7547	3.7623	4.0396	1.0941	1.0971	1.0971		2.9099
H12	4.3491	3.3639	2.2048	1.0828	4.5563	3.5258	2.4529	2.6124	3.6677	3.6677	2.9099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.454	H1	C2	C6	123.184
C2	C3	C4	111.314	C2	C3	C11	124.025
C2	C6	H5	128.344	C2	C6	S7	111.451
C3	C2	C6	113.362	C3	C4	S7	112.418
C3	C4	H12	127.678	C3	C11	H8	111.389
C3	C11	H9	111.332	C3	C11	H10	111.332
C4	C3	C11	124.661	C4	S7	C6	91.456
H5	C6	S7	120.205	S7	C4	H12	119.904
H8	C11	H9	107.729	H8	C11	H10	107.729
H9	C11	H10	107.123

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.167	0.172
2	C	-0.143	-0.271
3	C	0.164	0.319
4	C	-0.440	-0.406
5	H	0.203	0.217
6	C	-0.398	-0.247
7	S	0.281	0.047
8	H	0.180	0.124
9	H	0.186	0.137
10	H	0.186	0.137
11	C	-0.581	-0.473
12	H	0.197	0.243

	x	y	z	Total
	-0.364	0.909	0.000	0.979
CHELPG
AIM
ESP	-0.382	0.888	0.000	0.966

<r²>	187.232
(<r²>)^1/2	13.683

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

using model chemistry: B3PW91/6-31G*

States and conformations

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