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	hartrees
Energy at 0K	-589.290978
Energy at 298.15K	-589.297152
Nuclear repulsion energy	267.717249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3182	0.80
2	A	3238	3124	3.31
3	A	3222	3108	6.15
4	A	3121	3012	9.36
5	A	3047	2940	20.77
6	A	1622	1565	3.04
7	A	1556	1501	3.54
8	A	1514	1461	16.90
9	A	1467	1416	3.67
10	A	1383	1334	0.38
11	A	1297	1252	16.55
12	A	1175	1133	14.69
13	A	1133	1094	3.22
14	A	1069	1031	2.10
15	A	1013	978	1.99
16	A	842	813	10.26
17	A	690	666	4.95
18	A	614	592	4.73
19	A	544	525	1.04
20	A	301	290	1.21
21	A	3094	2985	13.01
22	A	1547	1493	10.66
23	A	1099	1060	3.53
24	A	952	919	0.51
25	A	869	839	7.27
26	A	733	707	91.61
27	A	583	563	0.12
28	A	466	450	5.94
29	A	228	220	4.14
30	A	120	116	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	-2.452	-1.466	0.000
C2	-1.478	-0.996	0.000
H3	-2.124	1.132	0.000
C4	-1.297	0.434	0.000
C5	0.000	0.842	0.000
H6	-0.172	-2.767	0.000
C7	-0.318	-1.700	0.000
S8	1.117	-0.598	0.000
H9	-0.264	2.957	0.000
H10	1.176	2.417	0.887
H11	1.176	2.417	-0.887
C12	0.558	2.233	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0816	2.6192	2.2237	3.3679	2.6256	2.1469	3.6734	4.9346	5.3881	5.3881	4.7690
C2	1.0816		2.2244	1.4417	2.3592	2.2004	1.3567	2.6255	4.1353	4.4140	4.4140	3.8175
H3	2.6192	2.2244		1.0822	2.1433	4.3606	3.3589	3.6736	2.6051	3.6503	3.6503	2.8984
C4	2.2237	1.4417	1.0822		1.3598	3.3929	2.3477	2.6253	2.7261	3.2918	3.2918	2.5839
C5	3.3679	2.3592	2.1433	1.3598		3.6135	2.5623	1.8227	2.1306	2.1563	2.1563	1.4982
H6	2.6256	2.2004	4.3606	3.3929	3.6135		1.0769	2.5231	5.7244	5.4295	5.4295	5.0529
C7	2.1469	1.3567	3.3589	2.3477	2.5623	1.0769		1.8096	4.6570	4.4690	4.4690	4.0294
S8	3.6734	2.6255	3.6736	2.6253	1.8227	2.5231	1.8096		3.8133	3.1434	3.1434	2.8856
H9	4.9346	4.1353	2.6051	2.7261	2.1306	5.7244	4.6570	3.8133		1.7749	1.7749	1.0948
H10	5.3881	4.4140	3.6503	3.2918	2.1563	5.4295	4.4690	3.1434	1.7749		1.7735	1.0966
H11	5.3881	4.4140	3.6503	3.2918	2.1563	5.4295	4.4690	3.1434	1.7749	1.7735		1.0966
C12	4.7690	3.8175	2.8984	2.5839	1.4982	5.0529	4.0294	2.8856	1.0948	1.0966	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.959	H1	C2	C7	123.011
C2	C4	H3	122.983	C2	C4	C5	114.700
C2	C7	H6	129.065	C2	C7	S8	111.231
H3	C4	C5	122.317	C4	C2	C7	114.031
C4	C5	S8	110.312	C4	C5	C12	129.340
C5	S8	C7	89.726	C5	C12	H9	109.519
C5	C12	H10	111.465	C5	C12	H11	111.465
H6	C7	S8	119.703	S8	C5	C12	120.348
H9	C12	H10	108.178	H9	C12	H11	108.178
H10	C12	H11	107.921

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

using model chemistry: B3LYP/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	ESP
1	H	0.196	0.190
2	C	-0.146	-0.213
3	H	0.189	0.187
4	C	-0.147	-0.229
5	C	-0.336	0.101
6	H	0.223	0.233
7	C	-0.540	-0.255
8	S	0.512	-0.041
9	H	0.214	0.119
10	H	0.219	0.142
11	H	0.219	0.142
12	C	-0.602	-0.376

	x	y	z	Total
	-0.806	0.684	0.000	1.057
CHELPG
AIM
ESP	-0.783	0.687	0.000	1.042

	x	y	z
x	10.708	0.416	0.000
y	0.416	11.187	0.000
z	0.000	0.000	3.964

<r²>	182.479
(<r²>)^1/2	13.508

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

using model chemistry: B3LYP/3-21G

States and conformations

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