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	hartrees
Energy at 0K	-592.191516
Energy at 298.15K	-592.197524
HF Energy	-592.191516
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3150	2.30
2	A'	3207	3144	2.49
3	A'	3152	3090	10.34
4	A'	3077	3017	20.85
5	A'	2983	2924	44.09
6	A'	1570	1539	2.31
7	A'	1497	1467	8.21
8	A'	1439	1411	4.30
9	A'	1415	1387	0.40
10	A'	1395	1368	3.48
11	A'	1239	1215	3.89
12	A'	1170	1147	2.52
13	A'	1096	1074	3.45
14	A'	1006	986	8.44
15	A'	940	921	2.40
16	A'	848	831	15.64
17	A'	813	797	4.46
18	A'	655	642	0.54
19	A'	539	529	0.52
20	A'	316	310	0.80
21	A"	3037	2978	26.54
22	A"	1485	1456	5.28
23	A"	1051	1030	3.24
24	A"	842	825	0.06
25	A"	741	727	68.69
26	A"	643	631	1.10
27	A"	587	576	8.98
28	A"	446	437	0.29
29	A"	225	220	2.60
30	A"	101	99	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.224	0.804	0.000
C2	-1.260	0.296	0.000
C3	0.000	0.989	0.000
C4	1.060	0.108	0.000
H5	-1.912	-1.825	0.000
C6	-1.130	-1.072	0.000
S7	0.542	-1.553	0.000
H8	1.192	2.794	0.000
H9	-0.343	2.934	0.886
H10	-0.343	2.934	-0.886
C11	0.137	2.489	0.000
H12	2.120	0.344	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0896	2.2314	3.3567	2.6478	2.1714	3.6336	3.9535	2.9768	2.9768	2.9007	4.3681
C2	1.0896		1.4379	2.3275	2.2190	1.3737	2.5814	3.5008	2.9306	2.9306	2.6007	3.3804
C3	2.2314	1.4379		1.3780	3.4019	2.3500	2.5985	2.1637	2.1653	2.1653	1.5070	2.2159
C4	3.3567	2.3275	1.3780		3.5453	2.4877	1.7398	2.6894	3.2773	3.2773	2.5538	1.0861
H5	2.6478	2.2190	3.4019	3.5453		1.0857	2.4687	5.5655	5.0894	5.0894	4.7765	4.5785
C6	2.1714	1.3737	2.3500	2.4877	1.0857		1.7397	4.5099	4.1778	4.1778	3.7799	3.5452
S7	3.6336	2.5814	2.5985	1.7398	2.4687	1.7397		4.3954	4.6586	4.6586	4.0624	2.4677
H8	3.9535	3.5008	2.1637	2.6894	5.5655	4.5099	4.3954		1.7779	1.7779	1.0982	2.6199
H9	2.9768	2.9306	2.1653	3.2773	5.0894	4.1778	4.6586	1.7779		1.7718	1.1015	3.6824
H10	2.9768	2.9306	2.1653	3.2773	5.0894	4.1778	4.6586	1.7779	1.7718		1.1015	3.6824
C11	2.9007	2.6007	1.5070	2.5538	4.7765	3.7799	4.0624	1.0982	1.1015	1.1015		2.9213
H12	4.3681	3.3804	2.2159	1.0861	4.5785	3.5452	2.4677	2.6199	3.6824	3.6824	2.9213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.459	H1	C2	C6	123.158
C2	C3	C4	111.391	C2	C3	C11	124.059
C2	C6	H5	128.473	C2	C6	S7	111.354
C3	C2	C6	113.384	C3	C4	S7	112.313
C3	C4	H12	127.697	C3	C11	H8	111.393
C3	C11	H9	111.246	C3	C11	H10	111.246
C4	C3	C11	124.551	C4	S7	C6	91.559
H5	C6	S7	120.174	S7	C4	H12	119.990
H8	C11	H9	107.806	H8	C11	H10	107.806
H9	C11	H10	107.149

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)

using model chemistry: B97D3/6-31G*

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	0.139
2	C	-0.121
3	C	0.180
4	C	-0.397
5	H	0.176
6	C	-0.354
7	S	0.247
8	H	0.160
9	H	0.167
10	H	0.167
11	C	-0.533
12	H	0.170

	x	y	z	Total
	-0.348	0.895	0.000	0.961
CHELPG
AIM
ESP

	x	y	z
x	10.470	-0.402	0.000
y	-0.402	12.743	0.000
z	0.000	0.000	5.039

<r²>	189.073
(<r²>)^1/2	13.750

All results from a given calculation for C5H6S (Thiophene, 3-methyl-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)