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	hartrees
Energy at 0K	-592.279611
Energy at 298.15K	-592.285824
Nuclear repulsion energy	270.355091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3131	0.76
2	A'	3291	3121	0.82
3	A'	3247	3079	5.54
4	A'	3166	3003	14.74
5	A'	3072	2913	31.64
6	A'	1636	1552	2.86
7	A'	1532	1452	11.43
8	A'	1495	1418	4.36
9	A'	1453	1378	3.34
10	A'	1437	1363	1.85
11	A'	1277	1211	3.49
12	A'	1205	1143	2.05
13	A'	1124	1066	4.06
14	A'	1027	974	9.29
15	A'	961	911	3.12
16	A'	890	844	14.91
17	A'	859	815	8.65
18	A'	674	639	0.52
19	A'	553	524	0.48
20	A'	321	304	0.88
21	A"	3134	2972	17.91
22	A"	1517	1438	6.90
23	A"	1077	1021	4.45
24	A"	900	853	0.04
25	A"	787	746	74.31
26	A"	694	659	4.09
27	A"	611	580	9.87
28	A"	465	441	0.12
29	A"	236	224	2.91
30	A"	112	106	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.213	0.789	0.000
C2	-1.252	0.288	0.000
C3	0.000	0.981	0.000
C4	1.052	0.107	0.000
H5	-1.895	-1.819	0.000
C6	-1.117	-1.069	0.000
S7	0.539	-1.538	0.000
H8	1.180	2.780	0.000
H9	-0.346	2.915	0.881
H10	-0.346	2.915	-0.881
C11	0.132	2.474	0.000
H12	2.107	0.344	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0843	2.2212	3.3351	2.6273	2.1570	3.6042	3.9342	2.9636	2.9636	2.8870	4.3423
C2	1.0843		1.4308	2.3104	2.2024	1.3629	2.5573	3.4827	2.9159	2.9159	2.5872	3.3588
C3	2.2212	1.4308		1.3672	3.3806	2.3341	2.5755	2.1523	2.1539	2.1539	1.4989	2.2006
C4	3.3351	2.3104	1.3672		3.5203	2.4671	1.7227	2.6766	3.2582	3.2582	2.5393	1.0812
H5	2.6273	2.2024	3.3806	3.5203		1.0806	2.4507	5.5328	5.0585	5.0585	4.7470	4.5489
C6	2.1570	1.3629	2.3341	2.4671	1.0806		1.7217	4.4827	4.1526	4.1526	3.7562	3.5198
S7	3.6042	2.5573	2.5755	1.7227	2.4507	1.7217		4.3656	4.6249	4.6249	4.0322	2.4490
H8	3.9342	3.4827	2.1523	2.6766	5.5328	4.4827	4.3656		1.7673	1.7673	1.0925	2.6066
H9	2.9636	2.9159	2.1539	3.2582	5.0585	4.1526	4.6249	1.7673		1.7629	1.0953	3.6608
H10	2.9636	2.9159	2.1539	3.2582	5.0585	4.1526	4.6249	1.7673	1.7629		1.0953	3.6608
C11	2.8870	2.5872	1.4989	2.5393	4.7470	3.7562	4.0322	1.0925	1.0953	1.0953		2.9044
H12	4.3423	3.3588	2.2006	1.0812	4.5489	3.5198	2.4490	2.6066	3.6608	3.6608	2.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.462	H1	C2	C6	123.226
C2	C3	C4	111.308	C2	C3	C11	124.012
C2	C6	H5	128.292	C2	C6	S7	111.470
C3	C2	C6	113.312	C3	C4	S7	112.418
C3	C4	H12	127.615	C3	C11	H8	111.346
C3	C11	H9	111.298	C3	C11	H10	111.298
C4	C3	C11	124.680	C4	S7	C6	91.492
H5	C6	S7	120.237	S7	C4	H12	119.967
H8	C11	H9	107.766	H8	C11	H10	107.766
H9	C11	H10	107.170

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	0.173
2	C	-0.146
3	C	0.152
4	C	-0.446
5	H	0.208
6	C	-0.406
7	S	0.287
8	H	0.183
9	H	0.189
10	H	0.189
11	C	-0.586
12	H	0.202

	x	y	z	Total
	-0.370	0.914	0.000	0.986
CHELPG
AIM
ESP

<r²>	186.653
(<r²>)^1/2	13.662

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-)