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	hartrees
Energy at 0K	-592.411145
Energy at 298.15K	-592.417292
HF Energy	-592.411145
Nuclear repulsion energy	271.957935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3140	0.65
2	A	3211	3100	5.37
3	A	3195	3084	7.23
4	A	3107	2999	13.08
5	A	3029	2924	32.23
6	A	1592	1537	2.24
7	A	1502	1450	2.32
8	A	1488	1436	17.04
9	A	1424	1375	0.06
10	A	1383	1335	0.86
11	A	1267	1223	12.60
12	A	1172	1131	11.07
13	A	1109	1070	2.06
14	A	1067	1030	3.91
15	A	995	960	1.95
16	A	851	821	13.40
17	A	739	713	1.13
18	A	658	635	2.59
19	A	552	533	0.50
20	A	306	296	0.87
21	A	3077	2970	14.24
22	A	1483	1432	9.63
23	A	1063	1027	0.31
24	A	908	877	0.22
25	A	830	802	12.42
26	A	700	676	75.54
27	A	568	549	0.34
28	A	471	455	5.70
29	A	230	222	3.16
30	A	94	91	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-2.398	-1.532	0.000
C2	-1.442	-1.028	0.000
H3	-2.136	1.081	0.000
C4	-1.297	0.397	0.000
C5	0.000	0.814	0.000
H6	-0.063	-2.738	0.000
C7	-0.248	-1.676	0.000
S8	1.088	-0.559	0.000
H9	-0.309	2.921	0.000
H10	1.137	2.422	0.882
H11	1.137	2.422	-0.882
C12	0.525	2.219	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0813	2.6260	2.2214	3.3553	2.6286	2.1557	3.6193	4.9187	5.3772	5.3772	4.7556
C2	1.0813		2.2198	1.4323	2.3392	2.1972	1.3588	2.5726	4.1077	4.3968	4.3968	3.7959
H3	2.6260	2.2198		1.0821	2.1527	4.3455	3.3413	3.6167	2.5932	3.6459	3.6459	2.8946
C4	2.2214	1.4323	1.0821		1.3627	3.3697	2.3235	2.5693	2.7101	3.2871	3.2871	2.5767
C5	3.3553	2.3392	2.1527	1.3627		3.5531	2.5022	1.7516	2.1288	2.1579	2.1579	1.4993
H6	2.6286	2.1972	4.3455	3.3697	3.5531		1.0785	2.4645	5.6642	5.3710	5.3710	4.9916
C7	2.1557	1.3588	3.3413	2.3235	2.5022	1.0785		1.7407	4.5966	4.4145	4.4145	3.9701
S8	3.6193	2.5726	3.6167	2.5693	1.7516	2.4645	1.7407		3.7490	3.1090	3.1090	2.8336
H9	4.9187	4.1077	2.5932	2.7101	2.1288	5.6642	4.5966	3.7490		1.7655	1.7655	1.0903
H10	5.3772	4.3968	3.6459	3.2871	2.1579	5.3710	4.4145	3.1090	1.7655		1.7641	1.0926
H11	5.3772	4.3968	3.6459	3.2871	2.1579	5.3710	4.4145	3.1090	1.7655	1.7641		1.0926
C12	4.7556	3.7959	2.8946	2.5767	1.4993	4.9916	3.9701	2.8336	1.0903	1.0926	1.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.599	H1	C2	C7	123.716
C2	C4	H3	123.379	C2	C4	C5	113.615
C2	C7	H6	128.337	C2	C7	S8	111.605
H3	C4	C5	123.006	C4	C2	C7	112.685
C4	C5	S8	110.561	C4	C5	C12	128.336
C5	S8	C7	91.533	C5	C12	H9	109.571
C5	C12	H10	111.765	C5	C12	H11	111.765
H6	C7	S8	120.058	S8	C5	C12	121.102
H9	C12	H10	107.961	H9	C12	H11	107.961
H10	C12	H11	107.666

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

using model chemistry: B3LYP/TZVP

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	0.123
2	C	-0.165
3	H	0.123
4	C	-0.097
5	C	-0.113
6	H	0.162
7	C	-0.206
8	S	0.121
9	H	0.135
10	H	0.136
11	H	0.136
12	C	-0.355

	x	y	z	Total
	-0.390	0.580	0.000	0.699
CHELPG
AIM
ESP

	x	y	z
x	12.212	0.440	0.000
y	0.440	12.716	0.000
z	0.000	0.000	6.653

<r²>	178.359
(<r²>)^1/2	13.355

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

using model chemistry: B3LYP/TZVP

States and conformations

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