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	hartrees
Energy at 0K	-591.966117
Energy at 298.15K	-591.972296
Nuclear repulsion energy	272.923831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3135	0.95
2	A	3255	3096	6.48
3	A	3237	3079	7.97
4	A	3160	3005	10.78
5	A	3066	2916	29.85
6	A	1631	1551	3.24
7	A	1536	1461	5.56
8	A	1519	1444	10.36
9	A	1441	1370	0.19
10	A	1409	1340	0.59
11	A	1275	1213	11.28
12	A	1208	1148	12.24
13	A	1117	1063	2.30
14	A	1082	1029	3.69
15	A	1007	957	1.33
16	A	873	831	13.10
17	A	760	723	0.17
18	A	684	650	2.15
19	A	559	531	0.72
20	A	305	290	0.84
21	A	3130	2976	13.29
22	A	1506	1432	9.17
23	A	1069	1017	1.32
24	A	912	867	0.41
25	A	835	794	10.87
26	A	708	673	65.84
27	A	578	550	0.44
28	A	479	455	4.91
29	A	233	222	2.83
30	A	104	99	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-2.394	-1.543	0.000
C2	-1.438	-1.031	0.000
H3	-2.141	1.078	0.000
C4	-1.299	0.393	0.000
C5	0.000	0.811	0.000
H6	-0.042	-2.736	0.000
C7	-0.236	-1.671	0.000
S8	1.081	-0.551	0.000
H9	-0.313	2.915	0.000
H10	1.139	2.416	0.885
H11	1.139	2.416	-0.885
C12	0.525	2.212	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0852	2.6339	2.2243	3.3579	2.6375	2.1618	3.6145	4.9206	5.3794	5.3794	4.7562
C2	1.0852		2.2237	1.4304	2.3366	2.2034	1.3612	2.5643	4.1035	4.3931	4.3931	3.7903
H3	2.6339	2.2237		1.0860	2.1579	4.3540	3.3449	3.6113	2.5919	3.6508	3.6508	2.8969
C4	2.2243	1.4304	1.0860		1.3648	3.3719	2.3213	2.5609	2.7086	3.2890	3.2890	2.5759
C5	3.3579	2.3366	2.1579	1.3648		3.5473	2.4933	1.7394	2.1273	2.1573	2.1573	1.4958
H6	2.6375	2.2034	4.3540	3.3719	3.5473		1.0826	2.4566	5.6578	5.3588	5.3588	4.9801
C7	2.1618	1.3612	3.3449	2.3213	2.4933	1.0826		1.7292	4.5869	4.4016	4.4016	3.9566
S8	3.6145	2.5643	3.6113	2.5609	1.7394	2.4566	1.7292		3.7364	3.0967	3.0967	2.8186
H9	4.9206	4.1035	2.5919	2.7086	2.1273	5.6578	4.5869	3.7364		1.7715	1.7715	1.0937
H10	5.3794	4.3931	3.6508	3.2890	2.1573	5.3588	4.4016	3.0967	1.7715		1.7695	1.0960
H11	5.3794	4.3931	3.6508	3.2890	2.1573	5.3588	4.4016	3.0967	1.7715	1.7695		1.0960
C12	4.7562	3.7903	2.8969	2.5759	1.4958	4.9801	3.9566	2.8186	1.0937	1.0960	1.0960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.722	H1	C2	C7	123.787
C2	C4	H3	123.599	C2	C4	C5	113.405
C2	C7	H6	128.387	C2	C7	S8	111.600
H3	C4	C5	122.996	C4	C2	C7	112.491
C4	C5	S8	110.592	C4	C5	C12	128.389
C5	S8	C7	91.912	C5	C12	H9	109.495
C5	C12	H10	111.763	C5	C12	H11	111.763
H6	C7	S8	120.013	S8	C5	C12	121.020
H9	C12	H10	108.004	H9	C12	H11	108.004
H10	C12	H11	107.665

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

using model chemistry: HSEh1PBE/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	-0.132
3	H	0.167
4	C	-0.151
5	C	-0.152
6	H	0.203
7	C	-0.402
8	S	0.277
9	H	0.192
10	H	0.196
11	H	0.196
12	C	-0.568

	x	y	z	Total
	-0.509	0.520	0.000	0.727
CHELPG
AIM
ESP

	x	y	z
x	11.059	0.424	0.000
y	0.424	11.564	0.000
z	0.000	0.000	4.964

<r²>	176.594
(<r²>)^1/2	13.289

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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