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	hartrees
Energy at 0K	-589.168456
Energy at 298.15K	-589.174679
Nuclear repulsion energy	266.044955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3178	0.86
2	A'	3298	3170	0.81
3	A'	3236	3111	2.01
4	A'	3143	3021	10.39
5	A'	3053	2935	20.79
6	A'	1622	1559	1.57
7	A'	1548	1488	12.97
8	A'	1496	1438	11.27
9	A'	1458	1401	2.13
10	A'	1396	1341	5.96
11	A'	1277	1227	4.91
12	A'	1178	1133	2.80
13	A'	1137	1093	3.56
14	A'	1047	1006	9.97
15	A'	951	914	2.00
16	A'	818	786	23.93
17	A'	777	747	2.42
18	A'	652	627	2.26
19	A'	539	518	1.53
20	A'	321	309	1.18
21	A"	3111	2990	14.46
22	A"	1548	1488	9.40
23	A"	1101	1058	11.92
24	A"	943	906	1.40
25	A"	815	784	91.34
26	A"	737	709	19.86
27	A"	615	591	16.70
28	A"	449	431	0.18
29	A"	234	225	3.84
30	A"	120	115	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.803	0.000
C2	-1.263	0.291	0.000
C3	0.000	0.992	0.000
C4	1.068	0.149	0.000
H5	-1.932	-1.805	0.000
C6	-1.150	-1.062	0.000
S7	0.570	-1.578	0.000
H8	1.148	2.817	0.000
H9	-0.387	2.917	0.888
H10	-0.387	2.917	-0.888
C11	0.102	2.496	0.000
H12	2.116	0.403	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0830	2.2256	3.3501	2.6234	2.1487	3.6661	3.9224	2.9339	2.9339	2.8717	4.3521
C2	1.0830		1.4452	2.3358	2.1993	1.3571	2.6178	3.4929	2.9076	2.9076	2.5940	3.3815
C3	2.2256	1.4452		1.3609	3.3991	2.3541	2.6324	2.1563	2.1548	2.1548	1.5074	2.1966
C4	3.3501	2.3358	1.3609		3.5797	2.5272	1.7969	2.6698	3.2509	3.2509	2.5383	1.0785
H5	2.6234	2.1993	3.3991	3.5797		1.0782	2.5121	5.5542	5.0466	5.0466	4.7573	4.6108
C6	2.1487	1.3571	2.3541	2.5272	1.0782		1.7962	4.5090	4.1475	4.1475	3.7718	3.5799
S7	3.6661	2.6178	2.6324	1.7969	2.5121	1.7962		4.4329	4.6805	4.6805	4.1007	2.5127
H8	3.9224	3.4929	2.1563	2.6698	5.5542	4.5090	4.4329		1.7762	1.7762	1.0944	2.6010
H9	2.9339	2.9076	2.1548	3.2509	5.0466	4.1475	4.6805	1.7762		1.7755	1.0974	3.6570
H10	2.9339	2.9076	2.1548	3.2509	5.0466	4.1475	4.6805	1.7762	1.7755		1.0974	3.6570
C11	2.8717	2.5940	1.5074	2.5383	4.7573	3.7718	4.1007	1.0944	1.0974	1.0974		2.9047
H12	4.3521	3.3815	2.1966	1.0785	4.6108	3.5799	2.5127	2.6010	3.6570	3.6570	2.9047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.717	H1	C2	C6	123.025
C2	C3	C4	112.663	C2	C3	C11	122.919
C2	C6	H5	128.773	C2	C6	S7	111.476
C3	C2	C6	114.259	C3	C4	S7	112.211
C3	C4	H12	128.064	C3	C11	H8	110.948
C3	C11	H9	110.642	C3	C11	H10	110.642
C4	C3	C11	124.418	C4	S7	C6	89.391
H5	C6	S7	119.750	S7	C4	H12	119.725
H8	C11	H9	108.263	H8	C11	H10	108.263
H9	C11	H10	107.982

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

using model chemistry: B3PW91/3-21G

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	0.223
2	C	-0.162
3	C	0.055
4	C	-0.600
5	H	0.254
6	C	-0.589
7	S	0.547
8	H	0.224
9	H	0.232
10	H	0.232
11	C	-0.666
12	H	0.248

	x	y	z	Total
	-0.534	1.261	0.000	1.369
CHELPG
AIM
ESP

<r²>	191.636
(<r²>)^1/2	13.843

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

using model chemistry: B3PW91/3-21G

States and conformations

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