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	hartrees
Energy at 0K	-592.305577
Energy at 298.15K	-592.311774
Nuclear repulsion energy	273.755894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3139	1.01
2	A	3246	3099	4.78
3	A	3228	3082	6.66
4	A	3154	3011	9.17
5	A	3059	2920	27.68
6	A	1613	1540	3.62
7	A	1514	1446	5.89
8	A	1494	1426	8.56
9	A	1415	1351	0.25
10	A	1394	1331	0.51
11	A	1266	1208	10.32
12	A	1197	1143	10.44
13	A	1105	1055	1.62
14	A	1076	1027	3.99
15	A	996	951	1.76
16	A	870	830	12.54
17	A	763	729	0.06
18	A	686	655	1.73
19	A	556	531	0.74
20	A	302	288	0.78
21	A	3124	2983	10.55
22	A	1480	1413	7.63
23	A	1060	1012	1.23
24	A	921	879	0.25
25	A	844	806	11.14
26	A	716	684	53.71
27	A	583	557	0.17
28	A	484	462	4.08
29	A	236	225	2.44
30	A	92	88	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.374	-1.557	0.000
C2	-1.425	-1.036	0.000
H3	-2.136	1.062	0.000
C4	-1.296	0.379	0.000
C5	0.000	0.809	0.000
H6	-0.015	-2.729	0.000
C7	-0.220	-1.670	0.000
S8	1.073	-0.543	0.000
H9	-0.324	2.910	0.000
H10	1.126	2.422	0.881
H11	1.126	2.422	-0.881
C12	0.514	2.211	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0819	2.6297	2.2155	3.3515	2.6343	2.1563	3.5924	4.9148	5.3720	5.3720	4.7467
C2	1.0819		2.2158	1.4213	2.3319	2.2034	1.3614	2.5461	4.0975	4.3873	4.3873	3.7820
H3	2.6297	2.2158		1.0829	2.1509	4.3446	3.3373	3.5877	2.5880	3.6426	3.6426	2.8880
C4	2.2155	1.4213	1.0829		1.3655	3.3620	2.3145	2.5416	2.7115	3.2891	3.2891	2.5750
C5	3.3515	2.3319	2.1509	1.3655		3.5387	2.4896	1.7260	2.1260	2.1556	2.1556	1.4926
H6	2.6343	2.2034	4.3446	3.3620	3.5387		1.0786	2.4420	5.6483	5.3496	5.3496	4.9684
C7	2.1563	1.3614	3.3373	2.3145	2.4896	1.0786		1.7157	4.5821	4.3978	4.3978	3.9501
S8	3.5924	2.5461	3.5877	2.5416	1.7260	2.4420	1.7157		3.7252	3.0938	3.0938	2.8098
H9	4.9148	4.0975	2.5880	2.7115	2.1260	5.6483	4.5821	3.7252		1.7661	1.7661	1.0918
H10	5.3720	4.3873	3.6426	3.2891	2.1556	5.3496	4.3978	3.0938	1.7661		1.7628	1.0939
H11	5.3720	4.3873	3.6426	3.2891	2.1556	5.3496	4.3978	3.0938	1.7661	1.7628		1.0939
C12	4.7467	3.7820	2.8880	2.5750	1.4926	4.9684	3.9501	2.8098	1.0918	1.0939	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.958	H1	C2	C7	123.499
C2	C4	H3	123.909	C2	C4	C5	113.586
C2	C7	H6	128.742	C2	C7	S8	111.151
H3	C4	C5	122.505	C4	C2	C7	112.543
C4	C5	S8	110.053	C4	C5	C12	128.506
C5	S8	C7	92.666	C5	C12	H9	109.720
C5	C12	H10	111.977	C5	C12	H11	111.977
H6	C7	S8	120.107	S8	C5	C12	121.441
H9	C12	H10	107.810	H9	C12	H11	107.810
H10	C12	H11	107.362

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.136
2	C	-0.111
3	H	0.130
4	C	-0.212
5	C	0.161
6	H	0.159
7	C	-0.211
8	S	0.003
9	H	0.161
10	H	0.166
11	H	0.166
12	C	-0.548

	x	y	z	Total
	-0.520	0.515	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	11.377	0.452	0.000
y	0.452	11.953	0.000
z	0.000	0.000	5.656

<r²>	175.645
(<r²>)^1/2	13.253

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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