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	hartrees
Energy at 0K	-592.304582
Energy at 298.15K	-592.310821
Nuclear repulsion energy	271.023197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3129	0.64
2	A'	3243	3119	0.79
3	A'	3201	3078	4.43
4	A'	3122	3002	14.41
5	A'	3033	2917	30.74
6	A'	1598	1537	4.16
7	A'	1492	1435	11.96
8	A'	1455	1399	1.86
9	A'	1421	1366	5.27
10	A'	1403	1349	0.31
11	A'	1257	1208	3.05
12	A'	1179	1133	2.28
13	A'	1101	1059	3.68
14	A'	1007	968	8.51
15	A'	949	913	2.36
16	A'	878	844	14.46
17	A'	850	817	6.55
18	A'	670	644	0.26
19	A'	549	528	0.20
20	A'	321	308	0.86
21	A"	3087	2969	15.28
22	A"	1477	1421	6.56
23	A"	1055	1015	2.53
24	A"	901	866	0.08
25	A"	781	751	69.62
26	A"	694	667	5.34
27	A"	612	588	12.87
28	A"	469	451	0.00
29	A"	235	226	3.29
30	A"	111	107	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.207	0.787	0.000
C2	-1.247	0.287	0.000
C3	0.000	0.978	0.000
C4	1.051	0.106	0.000
H5	-1.889	-1.817	0.000
C6	-1.114	-1.068	0.000
S7	0.538	-1.533	0.000
H8	1.175	2.777	0.000
H9	-0.349	2.907	0.879
H10	-0.349	2.907	-0.879
C11	0.129	2.469	0.000
H12	2.104	0.341	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0822	2.2153	3.3282	2.6230	2.1528	3.5940	3.9238	2.9531	2.9531	2.8789	4.3337
C2	1.0822		1.4260	2.3052	2.1993	1.3610	2.5493	3.4737	2.9063	2.9063	2.5800	3.3514
C3	2.2153	1.4260		1.3654	3.3733	2.3291	2.5681	2.1486	2.1488	2.1488	1.4966	2.1980
C4	3.3282	2.3052	1.3654		3.5128	2.4621	1.7177	2.6739	3.2527	3.2527	2.5363	1.0788
H5	2.6230	2.1993	3.3733	3.5128		1.0782	2.4433	5.5217	5.0459	5.0459	4.7372	4.5384
C6	2.1528	1.3610	2.3291	2.4621	1.0782		1.7158	4.4741	4.1422	4.1422	3.7487	3.5122
S7	3.5940	2.5493	2.5681	1.7177	2.4433	1.7158		4.3571	4.6128	4.6128	4.0230	2.4423
H8	3.9238	3.4737	2.1486	2.6739	5.5217	4.4741	4.3571		1.7642	1.7642	1.0898	2.6072
H9	2.9531	2.9063	2.1488	3.2527	5.0459	4.1422	4.6128	1.7642		1.7588	1.0929	3.6573
H10	2.9531	2.9063	2.1488	3.2527	5.0459	4.1422	4.6128	1.7642	1.7588		1.0929	3.6573
C11	2.8789	2.5800	1.4966	2.5363	4.7372	3.7487	4.0230	1.0898	1.0929	1.0929		2.9029
H12	4.3337	3.3514	2.1980	1.0788	4.5384	3.5122	2.4423	2.6072	3.6573	3.6573	2.9029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.491	H1	C2	C6	123.153
C2	C3	C4	111.322	C2	C3	C11	123.946
C2	C6	H5	128.380	C2	C6	S7	111.381
C3	C2	C6	113.356	C3	C4	S7	112.308
C3	C4	H12	127.735	C3	C11	H8	111.374
C3	C11	H9	111.206	C3	C11	H10	111.206
C4	C3	C11	124.732	C4	S7	C6	91.632
H5	C6	S7	120.239	S7	C4	H12	119.957
H8	C11	H9	107.854	H8	C11	H10	107.854
H9	C11	H10	107.158

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

using model chemistry: B3PW91/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
1	H	0.112
2	C	-0.161
3	C	0.060
4	C	-0.200
5	H	0.122
6	C	-0.162
7	S	0.091
8	H	0.090
9	H	0.098
10	H	0.098
11	C	-0.265
12	H	0.118

	x	y	z	Total
	-0.306	0.874	0.000	0.926
CHELPG
AIM
ESP

<r²>	186.185
(<r²>)^1/2	13.645

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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