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	hartrees
Energy at 0K	-41.918415
Energy at 298.15K	-41.924517
Nuclear repulsion energy	106.046524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3158	3.66
2	A	3189	3108	14.31
3	A	3170	3089	14.00
4	A	3085	3006	23.10
5	A	2988	2912	47.03
6	A	1586	1545	3.86
7	A	1516	1477	3.94
8	A	1494	1455	19.32
9	A	1441	1404	1.15
10	A	1356	1322	1.00
11	A	1258	1226	20.17
12	A	1165	1135	14.24
13	A	1106	1078	1.78
14	A	1057	1030	4.68
15	A	990	965	2.35
16	A	826	805	10.56
17	A	700	682	2.91
18	A	616	601	3.79
19	A	533	519	0.95
20	A	298	290	1.05
21	A	3060	2982	28.12
22	A	1503	1465	11.80
23	A	1075	1047	0.91
24	A	936	912	0.21
25	A	854	832	17.26
26	A	707	689	96.17
27	A	555	541	1.01
28	A	447	435	5.39
29	A	222	216	4.12
30	A	111	109	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	-1.770	-2.169	0.000
C2	-0.956	-1.449	0.000
H3	-2.147	0.450	0.000
C4	-1.163	-0.010	0.000
C5	0.000	0.738	0.000
H6	0.812	-2.806	0.000
C7	0.372	-1.817	0.000
S8	1.461	-0.366	0.000
H9	-0.811	2.726	0.000
H10	0.721	2.589	0.886
H11	0.721	2.589	-0.886
C12	0.173	2.242	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0861	2.6461	2.2427	3.4031	2.6594	2.1702	3.6994	4.9875	5.4428	5.4428	4.8192
C2	1.0861		2.2425	1.4546	2.3872	2.2284	1.3779	2.6483	4.1778	4.4616	4.4616	3.8598
H3	2.6461	2.2425		1.0868	2.1664	4.4002	3.3897	3.6991	2.6388	3.6861	3.6861	2.9314
C4	2.2427	1.4546	1.0868		1.3823	3.4233	2.3714	2.6473	2.7580	3.3297	3.3297	2.6177
C5	3.4031	2.3872	2.1664	1.3823		3.6359	2.5827	1.8310	2.1468	2.1751	2.1751	1.5133
H6	2.6594	2.2284	4.4002	3.4233	3.6359		1.0819	2.5247	5.7650	5.4677	5.4677	5.0876
C7	2.1702	1.3779	3.3897	2.3714	2.5827	1.0819		1.8147	4.6949	4.5082	4.5082	4.0640
S8	3.6994	2.6483	3.6991	2.6473	1.8310	2.5247	1.8147		3.8365	3.1721	3.1721	2.9078
H9	4.9875	4.1778	2.6388	2.7580	2.1468	5.7650	4.6949	3.8365		1.7756	1.7756	1.0970
H10	5.4428	4.4616	3.6861	3.3297	2.1751	5.4677	4.5082	3.1721	1.7756		1.7729	1.0985
H11	5.4428	4.4616	3.6861	3.3297	2.1751	5.4677	4.5082	3.1721	1.7756	1.7729		1.0985
C12	4.8192	3.8598	2.9314	2.6177	1.5133	5.0876	4.0640	2.9078	1.0970	1.0985	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.293	H1	C2	C7	123.034
C2	C4	H3	123.216	C2	C4	C5	114.576
C2	C7	H6	129.514	C2	C7	S8	111.368
H3	C4	C5	122.208	C4	C2	C7	113.672
C4	C5	S8	110.170	C4	C5	C12	129.327
C5	S8	C7	90.214	C5	C12	H9	109.623
C5	C12	H10	111.789	C5	C12	H11	111.789
H6	C7	S8	119.119	S8	C5	C12	120.503
H9	C12	H10	107.943	H9	C12	H11	107.943
H10	C12	H11	107.597

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

using model chemistry: B3LYP/CEP-121G

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	0.171
2	C	-0.005
3	H	0.183
4	C	-0.033
5	C	-0.156
6	H	0.174
7	C	-0.491
8	S	0.286
9	H	0.173
10	H	0.172
11	H	0.172
12	C	-0.646

	x	y	z	Total
	-0.897	0.501	0.000	1.028
CHELPG
AIM
ESP

	x	y	z
x	12.092	0.249	0.000
y	0.249	12.850	0.000
z	0.000	0.000	5.754

<r²>	138.484
(<r²>)^1/2	11.768

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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