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	hartrees
Energy at 0K	-592.321465
Energy at 298.15K	-592.327596
Nuclear repulsion energy	271.593509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3133	1.54
2	A	3225	3090	9.24
3	A	3209	3074	9.58
4	A	3126	2994	13.85
5	A	3043	2915	33.68
6	A	1613	1545	2.44
7	A	1526	1462	1.88
8	A	1509	1445	12.87
9	A	1445	1384	0.64
10	A	1398	1339	0.84
11	A	1274	1220	10.62
12	A	1184	1134	12.18
13	A	1115	1069	1.30
14	A	1074	1029	2.99
15	A	1003	961	1.58
16	A	856	820	12.08
17	A	744	712	0.61
18	A	662	634	2.71
19	A	552	529	0.71
20	A	304	291	0.81
21	A	3094	2964	17.74
22	A	1509	1446	7.41
23	A	1072	1027	0.97
24	A	906	868	0.39
25	A	831	796	9.67
26	A	702	673	56.81
27	A	573	549	0.53
28	A	472	452	4.22
29	A	230	221	2.41
30	A	105	101	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.396	-1.546	0.000
C2	-1.440	-1.033	0.000
H3	-2.141	1.077	0.000
C4	-1.301	0.390	0.000
C5	0.000	0.818	0.000
H6	-0.046	-2.746	0.000
C7	-0.239	-1.681	0.000
S8	1.087	-0.556	0.000
H9	-0.318	2.928	0.000
H10	1.135	2.436	0.884
H11	1.135	2.436	-0.884
C12	0.521	2.224	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0849	2.6354	2.2244	3.3658	2.6387	2.1618	3.6210	4.9334	5.3950	5.3950	4.7671
C2	1.0849		2.2238	1.4300	2.3452	2.2082	1.3651	2.5715	4.1174	4.4099	4.4099	3.8024
H3	2.6354	2.2238		1.0857	2.1570	4.3594	3.3510	3.6173	2.5985	3.6554	3.6554	2.8988
C4	2.2244	1.4300	1.0857		1.3693	3.3774	2.3278	2.5678	2.7219	3.3015	3.3015	2.5852
C5	3.3658	2.3452	2.1570	1.3693		3.5637	2.5104	1.7511	2.1343	2.1652	2.1652	1.5001
H6	2.6387	2.2082	4.3594	3.3774	3.5637		1.0816	2.4658	5.6804	5.3875	5.3875	5.0024
C7	2.1618	1.3651	3.3510	2.3278	2.5104	1.0816		1.7390	4.6103	4.4294	4.4294	3.9790
S8	3.6210	2.5715	3.6173	2.5678	1.7511	2.4658	1.7390		3.7561	3.1196	3.1196	2.8370
H9	4.9334	4.1174	2.5985	2.7219	2.1343	5.6804	4.6103	3.7561		1.7704	1.7704	1.0947
H10	5.3950	4.4099	3.6554	3.3015	2.1652	5.3875	4.4294	3.1196	1.7704		1.7679	1.0970
H11	5.3950	4.4099	3.6554	3.3015	2.1652	5.3875	4.4294	3.1196	1.7704	1.7679		1.0970
C12	4.7671	3.8024	2.8988	2.5852	1.5001	5.0024	3.9790	2.8370	1.0947	1.0970	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.793	H1	C2	C7	123.456
C2	C4	H3	123.672	C2	C4	C5	113.794
C2	C7	H6	128.602	C2	C7	S8	111.307
H3	C4	C5	122.534	C4	C2	C7	112.751
C4	C5	S8	110.155	C4	C5	C12	128.513
C5	S8	C7	91.993	C5	C12	H9	109.694
C5	C12	H10	112.029	C5	C12	H11	112.029
H6	C7	S8	120.091	S8	C5	C12	121.332
H9	C12	H10	107.760	H9	C12	H11	107.760
H10	C12	H11	107.378

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

using model chemistry: B3LYPultrafine/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	0.138
2	C	-0.095
3	H	0.132
4	C	-0.124
5	C	-0.105
6	H	0.169
7	C	-0.347
8	S	0.230
9	H	0.166
10	H	0.170
11	H	0.170
12	C	-0.502

	x	y	z	Total
	-0.521	0.509	0.000	0.729
CHELPG
AIM
ESP

	x	y	z
x	11.142	0.428	0.000
y	0.428	11.670	0.000
z	0.000	0.000	4.942

<r²>	178.234
(<r²>)^1/2	13.350

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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