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	hartrees
Energy at 0K	-591.933185
Energy at 298.15K	-591.939350
HF Energy	-591.675900
Nuclear repulsion energy	269.501398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3129	1.05
2	A'	3285	3118	1.06
3	A'	3240	3076	5.88
4	A'	3162	3001	16.61
5	A'	3075	2919	31.80
6	A'	1617	1535	2.19
7	A'	1546	1467	8.19
8	A'	1479	1404	6.96
9	A'	1463	1388	0.44
10	A'	1438	1365	3.33
11	A'	1282	1216	4.40
12	A'	1207	1145	2.05
13	A'	1129	1072	3.80
14	A'	1035	982	7.90
15	A'	959	910	2.80
16	A'	879	834	15.32
17	A'	847	804	6.89
18	A'	671	637	0.53
19	A'	549	521	0.59
20	A'	321	304	0.77
21	A"	3135	2976	20.61
22	A"	1534	1456	5.65
23	A"	1085	1030	2.57
24	A"	874	830	0.03
25	A"	771	731	73.61
26	A"	679	644	1.94
27	A"	596	566	7.21
28	A"	457	434	0.20
29	A"	234	222	2.57
30	A"	111	105	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.219	0.791	0.000
C2	-1.258	0.287	0.000
C3	0.000	0.986	0.000
C4	1.054	0.112	0.000
H5	-1.895	-1.823	0.000
C6	-1.117	-1.072	0.000
S7	0.549	-1.547	0.000
H8	1.164	2.799	0.000
H9	-0.364	2.920	0.882
H10	-0.364	2.920	-0.882
C11	0.118	2.486	0.000
H12	2.109	0.352	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0849	2.2270	3.3422	2.6341	2.1642	3.6232	3.9342	2.9583	2.9583	2.8863	4.3498
C2	1.0849		1.4390	2.3185	2.2039	1.3659	2.5747	3.4901	2.9175	2.9175	2.5941	3.3676
C3	2.2270	1.4390		1.3688	3.3879	2.3409	2.5916	2.1554	2.1571	2.1571	1.5052	2.2021
C4	3.3422	2.3185	1.3688		3.5270	2.4727	1.7344	2.6894	3.2669	3.2669	2.5520	1.0820
H5	2.6341	2.2039	3.3879	3.5270		1.0814	2.4594	5.5430	5.0616	5.0616	4.7559	4.5564
C6	2.1642	1.3659	2.3409	2.4727	1.0814		1.7325	4.4933	4.1570	4.1570	3.7660	3.5261
S7	3.6232	2.5747	2.5916	1.7344	2.4594	1.7325		4.3898	4.6441	4.6441	4.0563	2.4576
H8	3.9342	3.4901	2.1554	2.6894	5.5430	4.4933	4.3898		1.7688	1.7688	1.0927	2.6232
H9	2.9583	2.9175	2.1571	3.2669	5.0616	4.1570	4.6441	1.7688		1.7646	1.0948	3.6726
H10	2.9583	2.9175	2.1571	3.2669	5.0616	4.1570	4.6441	1.7688	1.7646		1.0948	3.6726
C11	2.8863	2.5941	1.5052	2.5520	4.7559	3.7660	4.0563	1.0927	1.0948	1.0948		2.9189
H12	4.3498	3.3676	2.2021	1.0820	4.5564	3.5261	2.4576	2.6232	3.6726	3.6726	2.9189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.255	H1	C2	C6	123.625
C2	C3	C4	111.302	C2	C3	C11	123.533
C2	C6	H5	128.076	C2	C6	S7	111.856
C3	C2	C6	113.120	C3	C4	S7	112.726
C3	C4	H12	127.543	C3	C11	H8	111.138
C3	C11	H9	111.151	C3	C11	H10	111.151
C4	C3	C11	125.166	C4	S7	C6	90.996
H5	C6	S7	120.068	S7	C4	H12	119.731
H8	C11	H9	107.917	H8	C11	H10	107.917
H9	C11	H10	107.400

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

using model chemistry: B2PLYP/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	0.165
2	C	-0.144
3	C	0.134
4	C	-0.419
5	H	0.198
6	C	-0.378
7	S	0.266
8	H	0.165
9	H	0.169
10	H	0.169
11	C	-0.516
12	H	0.192

	x	y	z
x	10.144	-0.434	0.000
y	-0.434	12.191	0.000
z	0.000	0.000	4.940

<r²>	188.025
(<r²>)^1/2	13.712

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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