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	hartrees
Energy at 0K	-589.244872
Energy at 298.15K	-589.251139
Nuclear repulsion energy	266.540464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3174	0.95
2	A'	3316	3166	1.00
3	A'	3256	3108	1.74
4	A'	3162	3018	9.63
5	A'	3071	2931	19.67
6	A'	1637	1562	1.52
7	A'	1557	1486	13.60
8	A'	1510	1441	11.35
9	A'	1466	1400	2.75
10	A'	1406	1343	6.07
11	A'	1286	1227	4.77
12	A'	1187	1133	2.72
13	A'	1144	1092	3.68
14	A'	1053	1006	10.02
15	A'	958	914	1.99
16	A'	826	788	24.26
17	A'	785	750	2.87
18	A'	658	628	2.20
19	A'	544	519	1.52
20	A'	323	308	1.18
21	A"	3131	2988	13.28
22	A"	1556	1485	9.74
23	A"	1108	1058	12.38
24	A"	957	913	1.60
25	A"	827	789	90.76
26	A"	748	714	21.72
27	A"	621	593	17.04
28	A"	453	432	0.23
29	A"	236	225	3.91
30	A"	121	115	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.215	0.801	0.000
C2	-1.262	0.289	0.000
C3	0.000	0.990	0.000
C4	1.066	0.148	0.000
H5	-1.928	-1.802	0.000
C6	-1.147	-1.061	0.000
S7	0.570	-1.574	0.000
H8	1.146	2.813	0.000
H9	-0.388	2.911	0.887
H10	-0.388	2.911	-0.887
C11	0.101	2.492	0.000
H12	2.112	0.404	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0814	2.2228	3.3450	2.6186	2.1458	3.6596	3.9166	2.9289	2.9289	2.8673	4.3450
C2	1.0814		1.4435	2.3322	2.1949	1.3549	2.6128	3.4875	2.9025	2.9025	2.5898	3.3760
C3	2.2228	1.4435		1.3584	3.3933	2.3501	2.6270	2.1525	2.1508	2.1508	1.5047	2.1920
C4	3.3450	2.3322	1.3584		3.5732	2.5220	1.7927	2.6655	3.2454	3.2454	2.5342	1.0770
H5	2.6186	2.1949	3.3933	3.5732		1.0766	2.5078	5.5446	5.0373	5.0373	4.7489	4.6034
C6	2.1458	1.3549	2.3501	2.5220	1.0766		1.7919	4.5011	4.1400	4.1400	3.7652	3.5736
S7	3.6596	2.6128	2.6270	1.7927	2.5078	1.7919		4.4245	4.6713	4.6713	4.0927	2.5089
H8	3.9166	3.4875	2.1525	2.6655	5.5446	4.5011	4.4245		1.7738	1.7738	1.0929	2.5950
H9	2.9289	2.9025	2.1508	3.2454	5.0373	4.1400	4.6713	1.7738		1.7732	1.0958	3.6496
H10	2.9289	2.9025	2.1508	3.2454	5.0373	4.1400	4.6713	1.7738	1.7732		1.0958	3.6496
C11	2.8673	2.5898	1.5047	2.5342	4.7489	3.7652	4.0927	1.0929	1.0958	1.0958		2.8986
H12	4.3450	3.3760	2.1920	1.0770	4.6034	3.5736	2.5089	2.5950	3.6496	3.6496	2.8986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.724	H1	C2	C6	123.077
C2	C3	C4	112.647	C2	C3	C11	122.899
C2	C6	H5	128.669	C2	C6	S7	111.505
C3	C2	C6	114.199	C3	C4	S7	112.222
C3	C4	H12	127.949	C3	C11	H8	110.929
C3	C11	H9	110.618	C3	C11	H10	110.618
C4	C3	C11	124.454	C4	S7	C6	89.427
H5	C6	S7	119.826	S7	C4	H12	119.829
H8	C11	H9	108.282	H8	C11	H10	108.282
H9	C11	H10	108.012

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

using model chemistry: mPW1PW91/3-21G

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	0.229
2	C	-0.165
3	C	0.048
4	C	-0.609
5	H	0.259
6	C	-0.599
7	S	0.557
8	H	0.227
9	H	0.236
10	H	0.236
11	C	-0.672
12	H	0.253

	x	y	z	Total
	-0.543	1.269	0.000	1.380
CHELPG
AIM
ESP

<r²>	191.032
(<r²>)^1/2	13.821

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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