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	hartrees
Energy at 0K	-592.222018
Energy at 298.15K	-592.227999
Nuclear repulsion energy	270.225617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3163	1.61
2	A	3135	3117	9.10
3	A	3117	3100	8.96
4	A	3032	3016	12.97
5	A	2953	2937	35.60
6	A	1532	1523	2.51
7	A	1458	1450	2.22
8	A	1434	1426	8.85
9	A	1379	1371	1.56
10	A	1336	1329	0.95
11	A	1223	1216	9.32
12	A	1133	1127	9.21
13	A	1072	1066	0.74
14	A	1041	1035	3.79
15	A	963	957	2.60
16	A	819	814	9.67
17	A	715	711	0.79
18	A	633	630	2.25
19	A	534	531	0.66
20	A	294	292	0.70
21	A	2998	2981	16.38
22	A	1442	1434	5.33
23	A	1031	1026	0.77
24	A	867	862	0.25
25	A	801	797	11.78
26	A	679	675	41.52
27	A	559	556	0.49
28	A	459	457	3.20
29	A	225	223	1.91
30	A	96	96	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.409	-1.551	0.000
C2	-1.448	-1.037	0.000
H3	-2.153	1.079	0.000
C4	-1.309	0.389	0.000
C5	0.000	0.824	0.000
H6	-0.039	-2.758	0.000
C7	-0.239	-1.691	0.000
S8	1.091	-0.558	0.000
H9	-0.316	2.944	0.000
H10	1.144	2.450	0.887
H11	1.144	2.450	-0.887
C12	0.525	2.236	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0895	2.6425	2.2303	3.3824	2.6605	2.1746	3.6377	4.9584	5.4240	5.4240	4.7903
C2	1.0895		2.2310	1.4334	2.3580	2.2246	1.3745	2.5835	4.1396	4.4351	4.4351	3.8219
H3	2.6425	2.2310		1.0904	2.1679	4.3816	3.3674	3.6333	2.6174	3.6793	3.6793	2.9171
C4	2.2303	1.4334	1.0904		1.3788	3.3942	2.3394	2.5794	2.7411	3.3243	3.3243	2.6024
C5	3.3824	2.3580	2.1679	1.3788		3.5822	2.5264	1.7603	2.1444	2.1776	2.1776	1.5066
H6	2.6605	2.2246	4.3816	3.3942	3.5822		1.0857	2.4731	5.7097	5.4142	5.4142	5.0258
C7	2.1746	1.3745	3.3674	2.3394	2.5264	1.0857		1.7471	4.6366	4.4556	4.4556	4.0008
S8	3.6377	2.5835	3.6333	2.5794	1.7603	2.4731	1.7471		3.7747	3.1367	3.1367	2.8504
H9	4.9584	4.1396	2.6174	2.7411	2.1444	5.7097	4.6366	3.7747		1.7794	1.7794	1.1006
H10	5.4240	4.4351	3.6793	3.3243	2.1776	5.4142	4.4556	3.1367	1.7794		1.7746	1.1029
H11	5.4240	4.4351	3.6793	3.3243	2.1776	5.4142	4.4556	3.1367	1.7794	1.7746		1.1029
C12	4.7903	3.8219	2.9171	2.6024	1.5066	5.0258	4.0008	2.8504	1.1006	1.1029	1.1029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.688	H1	C2	C7	123.484
C2	C4	H3	123.682	C2	C4	C5	113.947
C2	C7	H6	129.059	C2	C7	S8	111.146
H3	C4	C5	122.371	C4	C2	C7	112.829
C4	C5	S8	109.922	C4	C5	C12	128.771
C5	S8	C7	92.156	C5	C12	H9	109.692
C5	C12	H10	112.200	C5	C12	H11	112.200
H6	C7	S8	119.796	S8	C5	C12	121.307
H9	C12	H10	107.710	H9	C12	H11	107.710
H10	C12	H11	107.120

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

using model chemistry: BLYP/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	0.081
2	C	-0.056
3	H	0.075
4	C	-0.166
5	C	0.264
6	H	0.103
7	C	-0.126
8	S	-0.075
9	H	0.118
10	H	0.124
11	H	0.124
12	C	-0.468

	x	y	z	Total
	-0.501	0.518	0.000	0.721
CHELPG
AIM
ESP

	x	y	z
x	11.786	0.512	0.000
y	0.512	12.595	0.000
z	0.000	0.000	5.695

<r²>	179.886
(<r²>)^1/2	13.412

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

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

States and conformations

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