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	hartrees
Energy at 0K	-590.358958
Energy at 298.15K	-590.365508
Nuclear repulsion energy	274.165740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3406	3084	3.55
2	A	3364	3046	9.79
3	A	3346	3030	11.54
4	A	3253	2946	18.57
5	A	3172	2872	34.98
6	A	1756	1590	4.51
7	A	1634	1479	9.81
8	A	1610	1458	9.88
9	A	1540	1394	2.65
10	A	1495	1353	0.03
11	A	1377	1247	9.35
12	A	1253	1135	14.49
13	A	1196	1083	0.40
14	A	1122	1016	0.62
15	A	1071	970	1.48
16	A	909	823	16.19
17	A	798	723	0.69
18	A	709	642	4.65
19	A	586	531	0.90
20	A	323	292	0.92
21	A	3229	2924	20.76
22	A	1598	1447	6.26
23	A	1159	1049	0.47
24	A	1040	942	0.23
25	A	947	857	9.10
26	A	803	727	61.88
27	A	617	559	0.02
28	A	517	468	3.34
29	A	253	229	2.76
30	A	121	110	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.374	-1.532	0.000
C2	-1.425	-1.031	0.000
H3	-2.113	1.078	0.000
C4	-1.280	0.398	0.000
C5	0.000	0.807	0.000
H6	-0.063	-2.722	0.000
C7	-0.245	-1.667	0.000
S8	1.070	-0.554	0.000
H9	-0.301	2.913	0.000
H10	1.136	2.408	0.877
H11	1.136	2.408	-0.877
C12	0.526	2.212	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0737	2.6230	2.2185	3.3326	2.5988	2.1330	3.5804	4.9055	5.3486	5.3486	4.7357
C2	1.0737		2.2175	1.4358	2.3248	2.1712	1.3404	2.5401	4.1010	4.3754	4.3754	3.7838
H3	2.6230	2.2175		1.0744	2.1298	4.3168	3.3197	3.5767	2.5795	3.6177	3.6177	2.8718
C4	2.2185	1.4358	1.0744		1.3440	3.3488	2.3101	2.5362	2.6996	3.2625	3.2625	2.5597
C5	3.3326	2.3248	2.1298	1.3440		3.5290	2.4859	1.7312	2.1282	2.1497	2.1497	1.5004
H6	2.5988	2.1712	4.3168	3.3488	3.5290		1.0702	2.4462	5.6403	5.3401	5.3401	4.9687
C7	2.1330	1.3404	3.3197	2.3101	2.4859	1.0702		1.7232	4.5810	4.3907	4.3907	3.9549
S8	3.5804	2.5401	3.5767	2.5362	1.7312	2.4462	1.7232		3.7287	3.0894	3.0894	2.8191
H9	4.9055	4.1010	2.5795	2.6996	2.1282	5.6403	4.5810	3.7287		1.7571	1.7571	1.0840
H10	5.3486	4.3754	3.6177	3.2625	2.1497	5.3401	4.3907	3.0894	1.7571		1.7535	1.0858
H11	5.3486	4.3754	3.6177	3.2625	2.1497	5.3401	4.3907	3.0894	1.7571	1.7535		1.0858
C12	4.7357	3.7838	2.8718	2.5597	1.5004	4.9687	3.9549	2.8191	1.0840	1.0858	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.634	H1	C2	C7	123.777
C2	C4	H3	123.468	C2	C4	C5	113.468
C2	C7	H6	128.145	C2	C7	S8	111.407
H3	C4	C5	123.063	C4	C2	C7	112.589
C4	C5	S8	110.489	C4	C5	C12	128.210
C5	S8	C7	92.046	C5	C12	H9	109.823
C5	C12	H10	111.447	C5	C12	H11	111.447
H6	C7	S8	120.447	S8	C5	C12	121.301
H9	C12	H10	108.149	H9	C12	H11	108.149
H10	C12	H11	107.699

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

using model chemistry: HF/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	0.153
2	C	-0.123
3	H	0.146
4	C	-0.208
5	C	0.073
6	H	0.175
7	C	-0.228
8	S	0.013
9	H	0.154
10	H	0.157
11	H	0.157
12	C	-0.469

	x	y	z	Total
	-0.798	0.496	0.000	0.940
CHELPG
AIM
ESP

	x	y	z
x	11.166	0.340	0.000
y	0.340	11.133	0.000
z	0.000	0.000	5.599

<r²>	175.819
(<r²>)^1/2	13.260

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

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

States and conformations

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