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	hartrees
Energy at 0K	-592.430046
Energy at 298.15K	-592.436225
Nuclear repulsion energy	272.821621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3139	0.92
2	A	3205	3098	6.66
3	A	3188	3081	7.63
4	A	3101	2997	12.80
5	A	3025	2924	32.13
6	A	1588	1535	2.42
7	A	1498	1448	2.18
8	A	1484	1434	14.27
9	A	1421	1373	0.05
10	A	1385	1339	0.74
11	A	1268	1225	10.06
12	A	1173	1134	9.29
13	A	1104	1067	1.55
14	A	1067	1031	3.69
15	A	994	961	1.91
16	A	854	825	12.01
17	A	747	722	0.57
18	A	664	641	1.76
19	A	553	534	0.57
20	A	304	294	0.80
21	A	3070	2968	14.64
22	A	1481	1432	7.77
23	A	1064	1029	0.63
24	A	916	886	0.21
25	A	837	809	13.31
26	A	705	681	66.17
27	A	580	560	0.19
28	A	480	464	4.82
29	A	233	225	2.81
30	A	93	90	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.383	-1.544	0.000
C2	-1.432	-1.031	0.000
H3	-2.134	1.068	0.000
C4	-1.296	0.386	0.000
C5	0.000	0.814	0.000
H6	-0.040	-2.734	0.000
C7	-0.234	-1.675	0.000
S8	1.080	-0.551	0.000
H9	-0.317	2.918	0.000
H10	1.129	2.426	0.880
H11	1.129	2.426	-0.880
C12	0.517	2.217	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0801	2.6238	2.2151	3.3523	2.6282	2.1531	3.6028	4.9166	5.3728	5.3728	4.7494
C2	1.0801		2.2138	1.4239	2.3359	2.1997	1.3604	2.5580	4.1035	4.3917	4.3917	3.7886
H3	2.6238	2.2138		1.0810	2.1493	4.3410	3.3373	3.5995	2.5927	3.6423	3.6423	2.8897
C4	2.2151	1.4239	1.0810		1.3645	3.3635	2.3187	2.5542	2.7142	3.2885	3.2885	2.5768
C5	3.3523	2.3359	2.1493	1.3645		3.5484	2.5002	1.7411	2.1276	2.1557	2.1557	1.4955
H6	2.6282	2.1997	4.3410	3.3635	3.5484		1.0766	2.4535	5.6588	5.3635	5.3635	4.9826
C7	2.1531	1.3604	3.3373	2.3187	2.5002	1.0766		1.7293	4.5938	4.4103	4.4103	3.9642
S8	3.6028	2.5580	3.5995	2.5542	1.7411	2.4535	1.7293		3.7401	3.1049	3.1049	2.8252
H9	4.9166	4.1035	2.5927	2.7142	2.1276	5.6588	4.5938	3.7401		1.7630	1.7630	1.0896
H10	5.3728	4.3917	3.6423	3.2885	2.1557	5.3635	4.4103	3.1049	1.7630		1.7598	1.0918
H11	5.3728	4.3917	3.6423	3.2885	2.1557	5.3635	4.4103	3.1049	1.7630	1.7598		1.0918
C12	4.7494	3.7886	2.8897	2.5768	1.4955	4.9826	3.9642	2.8252	1.0896	1.0918	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.828	H1	C2	C7	123.425
C2	C4	H3	123.624	C2	C4	C5	113.782
C2	C7	H6	128.638	C2	C7	S8	111.214
H3	C4	C5	122.593	C4	C2	C7	112.747
C4	C5	S8	110.075	C4	C5	C12	128.514
C5	S8	C7	92.181	C5	C12	H9	109.780
C5	C12	H10	111.911	C5	C12	H11	111.911
H6	C7	S8	120.148	S8	C5	C12	121.411
H9	C12	H10	107.835	H9	C12	H11	107.835
H10	C12	H11	107.391

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.118	0.155
2	C	-0.138	-0.169
3	H	0.113	0.153
4	C	-0.159	-0.217
5	C	0.019	0.136
6	H	0.126	0.209
7	C	-0.178	-0.255
8	S	0.079	-0.021
9	H	0.102	0.087
10	H	0.108	0.106
11	H	0.108	0.106
12	C	-0.298	-0.291

	x	y	z	Total
	-0.401	0.545	0.000	0.677
CHELPG
AIM
ESP	-0.408	0.544	0.000	0.680

	x	y	z
x	12.266	0.492	0.000
y	0.492	12.949	0.000
z	0.000	0.000	6.327

<r²>	177.371
(<r²>)^1/2	13.318

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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