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	hartrees
Energy at 0K	-592.321465
Energy at 298.15K	-592.327596
Nuclear repulsion energy	271.595502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3141	1.54
2	A	3226	3098	9.25
3	A	3209	3082	9.61
4	A	3126	3002	13.84
5	A	3044	2923	33.71
6	A	1613	1549	2.45
7	A	1526	1466	1.87
8	A	1509	1449	12.90
9	A	1445	1388	0.64
10	A	1398	1342	0.81
11	A	1274	1223	10.58
12	A	1184	1137	12.24
13	A	1116	1071	1.30
14	A	1075	1032	2.97
15	A	1003	964	1.59
16	A	856	822	12.04
17	A	743	713	0.64
18	A	661	635	2.73
19	A	552	530	0.71
20	A	304	292	0.80
21	A	3095	2972	17.76
22	A	1509	1449	7.41
23	A	1073	1030	0.97
24	A	906	870	0.43
25	A	832	799	9.67
26	A	702	674	56.75
27	A	573	551	0.56
28	A	472	453	4.21
29	A	231	222	2.41
30	A	106	101	0.16

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	-0.317	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	2.6388	2.1619	3.6210	4.9337	5.3950	5.3950	4.7671
C2	1.0849		2.2238	1.4300	2.3451	2.2082	1.3651	2.5716	4.1176	4.4099	4.4099	3.8024
H3	2.6354	2.2238		1.0857	2.1570	4.3594	3.3510	3.6174	2.5988	3.6555	3.6555	2.8989
C4	2.2244	1.4300	1.0857		1.3693	3.3774	2.3277	2.5678	2.7222	3.3016	3.3016	2.5853
C5	3.3658	2.3451	2.1570	1.3693		3.5636	2.5103	1.7511	2.1345	2.1652	2.1652	1.5001
H6	2.6388	2.2082	4.3594	3.3774	3.5636		1.0817	2.4658	5.6806	5.3873	5.3873	5.0023
C7	2.1619	1.3651	3.3510	2.3277	2.5103	1.0817		1.7389	4.6104	4.4293	4.4293	3.9789
S8	3.6210	2.5716	3.6174	2.5678	1.7511	2.4658	1.7389		3.7561	3.1194	3.1194	2.8369
H9	4.9337	4.1176	2.5988	2.7222	2.1345	5.6806	4.6104	3.7561		1.7704	1.7704	1.0947
H10	5.3950	4.4099	3.6555	3.3016	2.1652	5.3873	4.4293	3.1194	1.7704		1.7679	1.0970
H11	5.3950	4.4099	3.6555	3.3016	2.1652	5.3873	4.4293	3.1194	1.7704	1.7679		1.0970
C12	4.7671	3.8024	2.8989	2.5853	1.5001	5.0023	3.9789	2.8369	1.0947	1.0970	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.793	H1	C2	C7	123.458
C2	C4	H3	123.676	C2	C4	C5	113.792
C2	C7	H6	128.600	C2	C7	S8	111.310
H3	C4	C5	122.532	C4	C2	C7	112.750
C4	C5	S8	110.158	C4	C5	C12	128.517
C5	S8	C7	91.990	C5	C12	H9	109.705
C5	C12	H10	112.027	C5	C12	H11	112.027
H6	C7	S8	120.091	S8	C5	C12	121.324
H9	C12	H10	107.759	H9	C12	H11	107.759
H10	C12	H11	107.373

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.138	0.102	0.152
2	C	-0.095	-0.083	-0.159
3	H	0.132	0.126	0.149
4	C	-0.124	-0.175	-0.189
5	C	-0.105	0.034	0.092
6	H	0.169	0.175	0.212
7	C	-0.347	-0.209	-0.256
8	S	0.230	-0.036	-0.022
9	H	0.166	0.026	0.086
10	H	0.170	0.046	0.107
11	H	0.170	0.046	0.107
12	C	-0.502	-0.053	-0.278

	x	y	z	Total
	-0.521	0.509	0.000	0.728
CHELPG	-0.468	0.453	0.000	0.651
AIM
ESP	-0.524	0.506	0.000	0.728

	x	y	z
x	11.143	0.428	0.000
y	0.428	11.671	0.000
z	0.000	0.000	4.942

<r²>	178.231
(<r²>)^1/2	13.350

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

using model chemistry: B3LYP/6-31G*

States and conformations

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