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	hartrees
Energy at 0K	-592.429973
Energy at 298.15K	-592.436205
Nuclear repulsion energy	270.286927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3138	0.82
2	A'	3236	3128	1.01
3	A'	3191	3085	5.35
4	A'	3103	3000	17.02
5	A'	3024	2923	33.34
6	A'	1591	1538	3.60
7	A'	1498	1448	10.61
8	A'	1447	1398	3.09
9	A'	1421	1373	1.49
10	A'	1407	1360	3.33
11	A'	1261	1219	3.49
12	A'	1178	1138	2.34
13	A'	1107	1070	3.38
14	A'	1013	979	7.68
15	A'	947	915	2.37
16	A'	860	832	15.72
17	A'	831	803	5.56
18	A'	666	643	0.39
19	A'	545	527	0.31
20	A'	323	312	0.84
21	A"	3068	2965	18.53
22	A"	1486	1437	6.02
23	A"	1064	1028	2.00
24	A"	901	871	0.10
25	A"	781	755	67.21
26	A"	693	670	5.11
27	A"	612	592	12.76
28	A"	466	451	0.00
29	A"	234	227	3.06
30	A"	114	110	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.208	0.786	0.000
C2	-1.250	0.286	0.000
C3	0.000	0.980	0.000
C4	1.053	0.111	0.000
H5	-1.893	-1.816	0.000
C6	-1.117	-1.069	0.000
S7	0.543	-1.539	0.000
H8	1.168	2.787	0.000
H9	-0.355	2.912	0.879
H10	-0.355	2.912	-0.879
C11	0.124	2.476	0.000
H12	2.104	0.349	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0810	2.2164	3.3302	2.6214	2.1519	3.6020	3.9241	2.9536	2.9536	2.8797	4.3340
C2	1.0810		1.4297	2.3096	2.1978	1.3610	2.5581	3.4789	2.9106	2.9106	2.5854	3.3544
C3	2.2164	1.4297		1.3651	3.3762	2.3336	2.5770	2.1518	2.1525	2.1525	1.5011	2.1965
C4	3.3302	2.3096	1.3651		3.5202	2.4706	1.7278	2.6785	3.2562	3.2562	2.5405	1.0773
H5	2.6214	2.1978	3.3762	3.5202		1.0767	2.4509	5.5278	5.0490	5.0490	4.7421	4.5452
C6	2.1519	1.3610	2.3336	2.4706	1.0767		1.7254	4.4823	4.1476	4.1476	3.7558	3.5195
S7	3.6020	2.5581	2.5770	1.7278	2.4509	1.7254		4.3715	4.6257	4.6257	4.0369	2.4501
H8	3.9241	3.4789	2.1518	2.6785	5.5278	4.4823	4.3715		1.7631	1.7631	1.0891	2.6119
H9	2.9536	2.9106	2.1525	3.2562	5.0490	4.1476	4.6257	1.7631		1.7576	1.0922	3.6596
H10	2.9536	2.9106	2.1525	3.2562	5.0490	4.1476	4.6257	1.7631	1.7576		1.0922	3.6596
C11	2.8797	2.5854	1.5011	2.5405	4.7421	3.7558	4.0369	1.0891	1.0922	1.0922		2.9058
H12	4.3340	3.3544	2.1965	1.0773	4.5452	3.5195	2.4501	2.6119	3.6596	3.6596	2.9058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.366	H1	C2	C6	123.173
C2	C3	C4	111.441	C2	C3	C11	123.787
C2	C6	H5	128.364	C2	C6	S7	111.409
C3	C2	C6	113.461	C3	C4	S7	112.327
C3	C4	H12	127.744	C3	C11	H8	111.357
C3	C11	H9	111.224	C3	C11	H10	111.224
C4	C3	C11	124.772	C4	S7	C6	91.362
H5	C6	S7	120.226	S7	C4	H12	119.929
H8	C11	H9	107.850	H8	C11	H10	107.850
H9	C11	H10	107.145

All results from a given calculation for C₅H₆S (Thiophene, 3-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	0.114	0.162
2	C	-0.160	-0.270
3	C	0.088	0.312
4	C	-0.210	-0.385
5	H	0.124	0.201
6	C	-0.173	-0.223
7	S	0.099	0.041
8	H	0.094	0.103
9	H	0.102	0.116
10	H	0.102	0.116
11	C	-0.301	-0.399
12	H	0.120	0.226

	x	y	z	Total
	-0.309	0.850	0.000	0.905
CHELPG
AIM
ESP	-0.339	0.835	0.000	0.902

	x	y	z
x	11.333	-0.426	0.000
y	-0.426	13.755	0.000
z	0.000	0.000	6.367

<r²>	187.370
(<r²>)^1/2	13.688

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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