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	hartrees
Energy at 0K	-590.184009
Energy at 298.15K	-590.190053
Nuclear repulsion energy	274.416570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3150	1.62
2	A	3161	3110	1.21
3	A	3142	3092	3.51
4	A	3073	3024	3.97
5	A	2975	2927	19.93
6	A	1575	1550	5.62
7	A	1492	1468	4.91
8	A	1419	1397	7.41
9	A	1357	1336	0.61
10	A	1337	1316	1.01
11	A	1206	1187	9.90
12	A	1188	1169	10.46
13	A	1057	1040	4.54
14	A	1041	1025	3.42
15	A	953	938	2.82
16	A	855	842	10.90
17	A	751	739	0.00
18	A	681	671	0.98
19	A	547	538	0.80
20	A	290	286	0.70
21	A	3041	2992	4.61
22	A	1401	1378	9.78
23	A	1007	991	2.63
24	A	875	861	0.18
25	A	799	787	11.51
26	A	680	669	50.48
27	A	574	565	0.34
28	A	476	468	4.51
29	A	231	227	2.50
30	A	85	83	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.374	-1.565	0.000
C2	-1.420	-1.035	0.000
H3	-2.142	1.063	0.000
C4	-1.297	0.371	0.000
C5	0.000	0.809	0.000
H6	0.006	-2.733	0.000
C7	-0.209	-1.666	0.000
S8	1.070	-0.535	0.000
H9	-0.341	2.901	0.000
H10	1.124	2.420	0.887
H11	1.124	2.420	-0.887
C12	0.506	2.197	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0915	2.6388	2.2157	3.3570	2.6510	2.1669	3.5948	4.9073	5.3763	5.3763	4.7379
C2	1.0915		2.2193	1.4114	2.3269	2.2170	1.3649	2.5396	4.0815	4.3813	4.3813	3.7623
H3	2.6388	2.2193		1.0928	2.1571	4.3617	3.3442	3.5880	2.5732	3.6461	3.6461	2.8804
C4	2.2157	1.4114	1.0928		1.3685	3.3659	2.3088	2.5343	2.7048	3.2932	3.2932	2.5659
C5	3.3570	2.3269	2.1571	1.3685		3.5411	2.4831	1.7178	2.1204	2.1558	2.1558	1.4779
H6	2.6510	2.2170	4.3617	3.3659	3.5411		1.0884	2.4413	5.6446	5.3467	5.3467	4.9549
C7	2.1669	1.3649	3.3442	2.3088	2.4831	1.0884		1.7074	4.5690	4.3886	4.3886	3.9285
S8	3.5948	2.5396	3.5880	2.5343	1.7178	2.4413	1.7074		3.7150	3.0861	3.0861	2.7899
H9	4.9073	4.0815	2.5732	2.7048	2.1204	5.6446	4.5690	3.7150		1.7788	1.7788	1.1016
H10	5.3763	4.3813	3.6461	3.2932	2.1558	5.3467	4.3886	3.0861	1.7788		1.7737	1.1037
H11	5.3763	4.3813	3.6461	3.2932	2.1558	5.3467	4.3886	3.0861	1.7788	1.7737		1.1037
C12	4.7379	3.7623	2.8804	2.5659	1.4779	4.9549	3.9285	2.7899	1.1016	1.1037	1.1037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.066	H1	C2	C7	123.419
C2	C4	H3	124.312	C2	C4	C5	113.653
C2	C7	H6	128.951	C2	C7	S8	111.014
H3	C4	C5	122.035	C4	C2	C7	112.515
C4	C5	S8	109.889	C4	C5	C12	128.667
C5	S8	C7	92.929	C5	C12	H9	109.722
C5	C12	H10	112.438	C5	C12	H11	112.438
H6	C7	S8	120.035	S8	C5	C12	121.444
H9	C12	H10	107.531	H9	C12	H11	107.531
H10	C12	H11	106.935

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

using model chemistry: LSDA/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	0.134
2	C	-0.108
3	H	0.127
4	C	-0.216
5	C	0.248
6	H	0.156
7	C	-0.186
8	S	-0.062
9	H	0.167
10	H	0.175
11	H	0.175
12	C	-0.609

	x	y	z	Total
	-0.431	0.546	0.000	0.695
CHELPG
AIM
ESP

	x	y	z
x	11.569	0.513	0.000
y	0.513	12.415	0.000
z	0.000	0.000	5.688

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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