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	hartrees
Energy at 0K	-592.314572
Energy at 298.15K	-592.320568
Nuclear repulsion energy	270.615679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3163	1.25
2	A	3127	3118	9.13
3	A	3110	3101	8.75
4	A	3023	3014	14.14
5	A	2952	2943	36.71
6	A	1528	1523	1.81
7	A	1461	1456	3.59
8	A	1431	1426	10.63
9	A	1383	1379	0.06
10	A	1340	1336	1.15
11	A	1229	1225	9.78
12	A	1130	1127	7.94
13	A	1073	1070	1.38
14	A	1039	1036	4.20
15	A	964	961	2.49
16	A	822	820	10.16
17	A	714	712	0.96
18	A	632	630	1.62
19	A	535	534	0.53
20	A	296	295	0.77
21	A	2989	2980	16.87
22	A	1446	1441	6.99
23	A	1034	1031	0.51
24	A	871	868	0.22
25	A	798	796	14.39
26	A	671	669	59.66
27	A	560	558	0.52
28	A	462	460	4.60
29	A	224	223	2.54
30	A	89	89	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.404	-1.546	0.000
C2	-1.446	-1.034	0.000
H3	-2.149	1.077	0.000
C4	-1.306	0.390	0.000
C5	0.000	0.823	0.000
H6	-0.047	-2.753	0.000
C7	-0.241	-1.689	0.000
S8	1.091	-0.559	0.000
H9	-0.315	2.939	0.000
H10	1.140	2.444	0.885
H11	1.140	2.444	-0.885
C12	0.524	2.233	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0864	2.6356	2.2262	3.3753	2.6484	2.1673	3.6315	4.9481	5.4095	5.4095	4.7806
C2	1.0864		2.2245	1.4308	2.3534	2.2171	1.3711	2.5808	4.1309	4.4231	4.4231	3.8147
H3	2.6356	2.2245		1.0873	2.1635	4.3691	3.3592	3.6289	2.6135	3.6693	3.6693	2.9115
C4	2.2262	1.4308	1.0873		1.3755	3.3862	2.3352	2.5774	2.7348	3.3137	3.3137	2.5966
C5	3.3753	2.3534	2.1635	1.3755		3.5766	2.5229	1.7604	2.1395	2.1701	2.1701	1.5042
H6	2.6484	2.2171	4.3691	3.3862	3.5766		1.0826	2.4716	5.6988	5.4040	5.4040	5.0189
C7	2.1673	1.3711	3.3592	2.3352	2.5229	1.0826		1.7464	4.6282	4.4460	4.4460	3.9954
S8	3.6315	2.5808	3.6289	2.5774	1.7604	2.4716	1.7464		3.7699	3.1310	3.1310	2.8491
H9	4.9481	4.1309	2.6135	2.7348	2.1395	5.6988	4.6282	3.7699		1.7729	1.7729	1.0961
H10	5.4095	4.4231	3.6693	3.3137	2.1701	5.4040	4.4460	3.1310	1.7729		1.7693	1.0985
H11	5.4095	4.4231	3.6693	3.3137	2.1701	5.4040	4.4460	3.1310	1.7729	1.7693		1.0985
C12	4.7806	3.8147	2.9115	2.5966	1.5042	5.0189	3.9954	2.8491	1.0961	1.0985	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.780	H1	C2	C7	123.334
C2	C4	H3	123.537	C2	C4	C5	113.972
C2	C7	H6	128.882	C2	C7	S8	111.185
H3	C4	C5	122.491	C4	C2	C7	112.886
C4	C5	S8	109.944	C4	C5	C12	128.707
C5	S8	C7	92.012	C5	C12	H9	109.735
C5	C12	H10	112.039	C5	C12	H11	112.039
H6	C7	S8	119.933	S8	C5	C12	121.349
H9	C12	H10	107.775	H9	C12	H11	107.775
H10	C12	H11	107.286

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

using model chemistry: BLYP/cc-pVTZ

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	0.097
2	C	-0.117
3	H	0.092
4	C	-0.138
5	C	0.031
6	H	0.105
7	C	-0.160
8	S	0.080
9	H	0.095
10	H	0.102
11	H	0.102
12	C	-0.288

	x	y	z	Total
	-0.355	0.549	0.000	0.654
CHELPG
AIM
ESP

<r²>	179.989
(<r²>)^1/2	13.416

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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