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	hartrees
Energy at 0K	-589.247031
Energy at 298.15K	-589.253286
Nuclear repulsion energy	269.042134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3174	1.06
2	A	3269	3121	1.66
3	A	3253	3105	4.88
4	A	3155	3012	6.85
5	A	3070	2930	17.33
6	A	1639	1565	4.02
7	A	1558	1487	2.29
8	A	1533	1463	20.47
9	A	1470	1403	5.87
10	A	1394	1331	0.22
11	A	1302	1243	17.37
12	A	1196	1141	17.17
13	A	1139	1088	2.61
14	A	1080	1031	3.48
15	A	1023	977	1.47
16	A	854	815	11.48
17	A	716	684	4.32
18	A	637	608	4.17
19	A	555	529	0.91
20	A	304	291	1.29
21	A	3129	2987	9.37
22	A	1548	1478	13.06
23	A	1101	1051	4.73
24	A	967	923	0.56
25	A	880	840	7.41
26	A	747	714	106.87
27	A	591	564	0.01
28	A	477	455	7.05
29	A	232	222	4.80
30	A	121	115	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	-2.438	-1.478	0.000
C2	-1.469	-1.000	0.000
H3	-2.122	1.125	0.000
C4	-1.296	0.427	0.000
C5	0.000	0.835	0.000
H6	-0.152	-2.758	0.000
C7	-0.304	-1.692	0.000
S8	1.110	-0.588	0.000
H9	-0.274	2.942	0.000
H10	1.166	2.408	0.887
H11	1.166	2.408	-0.887
C12	0.550	2.222	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0807	2.6214	2.2210	3.3607	2.6197	2.1452	3.6582	4.9205	5.3737	5.3737	4.7557
C2	1.0807		2.2222	1.4370	2.3505	2.1965	1.3554	2.6118	4.1182	4.3980	4.3980	3.8020
H3	2.6214	2.2222		1.0813	2.1414	4.3534	3.3524	3.6576	2.5912	3.6393	3.6393	2.8882
C4	2.2210	1.4370	1.0813		1.3584	3.3838	2.3396	2.6111	2.7140	3.2820	3.2820	2.5745
C5	3.3607	2.3505	2.1414	1.3584		3.5966	2.5456	1.8051	2.1239	2.1493	2.1493	1.4918
H6	2.6197	2.1965	4.3534	3.3838	3.5966		1.0766	2.5108	5.7008	5.4050	5.4050	5.0295
C7	2.1452	1.3554	3.3524	2.3396	2.5456	1.0766		1.7940	4.6336	4.4450	4.4450	4.0062
S8	3.6582	2.6118	3.6576	2.6111	1.8051	2.5108	1.7940		3.7913	3.1250	3.1250	2.8655
H9	4.9205	4.1182	2.5912	2.7140	2.1239	5.7008	4.6336	3.7913		1.7736	1.7736	1.0938
H10	5.3737	4.3980	3.6393	3.2820	2.1493	5.4050	4.4450	3.1250	1.7736		1.7732	1.0957
H11	5.3737	4.3980	3.6393	3.2820	2.1493	5.4050	4.4450	3.1250	1.7736	1.7732		1.0957
C12	4.7557	3.8020	2.8882	2.5745	1.4918	5.0295	4.0062	2.8655	1.0938	1.0957	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.184	H1	C2	C7	123.022
C2	C4	H3	123.251	C2	C4	C5	114.426
C2	C7	H6	128.790	C2	C7	S8	111.291
H3	C4	C5	122.323	C4	C2	C7	113.794
C4	C5	S8	110.457	C4	C5	C12	129.121
C5	S8	C7	90.031	C5	C12	H9	109.492
C5	C12	H10	111.412	C5	C12	H11	111.412
H6	C7	S8	119.919	S8	C5	C12	120.422
H9	C12	H10	108.194	H9	C12	H11	108.194
H10	C12	H11	108.026

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

using model chemistry: mPW1PW91/3-21G

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	0.231
2	C	-0.180
3	H	0.224
4	C	-0.174
5	C	-0.386
6	H	0.257
7	C	-0.598
8	S	0.564
9	H	0.240
10	H	0.245
11	H	0.245
12	C	-0.669

	x	y	z	Total
	-0.794	0.700	0.000	1.058
CHELPG
AIM
ESP

<r²>	180.772
(<r²>)^1/2	13.445

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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