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	hartrees
Energy at 0K	-592.339567
Energy at 298.15K	-592.345740
Nuclear repulsion energy	268.946849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3141	0.69
2	A'	3253	3131	0.91
3	A'	3208	3089	5.86
4	A'	3120	3003	18.24
5	A'	3033	2920	38.49
6	A'	1597	1538	3.22
7	A'	1501	1445	12.96
8	A'	1459	1405	4.60
9	A'	1424	1371	1.89
10	A'	1409	1356	3.25
11	A'	1259	1212	3.67
12	A'	1184	1140	2.37
13	A'	1111	1069	4.29
14	A'	1012	974	7.82
15	A'	946	910	3.24
16	A'	860	828	17.68
17	A'	828	798	7.12
18	A'	662	638	0.51
19	A'	543	523	0.46
20	A'	320	308	0.96
21	A"	3086	2971	18.17
22	A"	1489	1433	7.35
23	A"	1061	1022	1.79
24	A"	893	860	0.04
25	A"	773	744	84.89
26	A"	686	660	4.86
27	A"	604	582	14.59
28	A"	458	441	0.03
29	A"	234	225	3.79
30	A"	113	109	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.219	0.792	0.000
C2	-1.257	0.290	0.000
C3	0.000	0.986	0.000
C4	1.057	0.111	0.000
H5	-1.904	-1.821	0.000
C6	-1.124	-1.072	0.000
S7	0.544	-1.549	0.000
H8	1.178	2.795	0.000
H9	-0.351	2.926	0.883
H10	-0.351	2.926	-0.883
C11	0.128	2.487	0.000
H12	2.113	0.349	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0851	2.2273	3.3457	2.6324	2.1618	3.6212	3.9431	2.9708	2.9708	2.8951	4.3539
C2	1.0851		1.4368	2.3207	2.2082	1.3684	2.5737	3.4934	2.9245	2.9245	2.5972	3.3699
C3	2.2273	1.4368		1.3722	3.3922	2.3451	2.5926	2.1587	2.1603	2.1603	1.5061	2.2066
C4	3.3457	2.3207	1.3722		3.5355	2.4812	1.7371	2.6870	3.2691	3.2691	2.5507	1.0820
H5	2.6324	2.2082	3.3922	3.5355		1.0815	2.4631	5.5506	5.0729	5.0729	4.7635	4.5650
C6	2.1618	1.3684	2.3451	2.4812	1.0815		1.7349	4.5005	4.1672	4.1672	3.7728	3.5346
S7	3.6212	2.5737	2.5926	1.7371	2.4631	1.7349		4.3900	4.6483	4.6483	4.0568	2.4616
H8	3.9431	3.4934	2.1587	2.6870	5.5506	4.5005	4.3900		1.7697	1.7697	1.0935	2.6193
H9	2.9708	2.9245	2.1603	3.2691	5.0729	4.1672	4.6483	1.7697		1.7657	1.0964	3.6730
H10	2.9708	2.9245	2.1603	3.2691	5.0729	4.1672	4.6483	1.7697	1.7657		1.0964	3.6730
C11	2.8951	2.5972	1.5061	2.5507	4.7635	3.7728	4.0568	1.0935	1.0964	1.0964		2.9169
H12	4.3539	3.3699	2.2066	1.0820	4.5650	3.5346	2.4616	2.6193	3.6730	3.6730	2.9169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.444	H1	C2	C6	123.140
C2	C3	C4	111.389	C2	C3	C11	123.880
C2	C6	H5	128.290	C2	C6	S7	111.515
C3	C2	C6	113.416	C3	C4	S7	112.456
C3	C4	H12	127.691	C3	C11	H8	111.285
C3	C11	H9	111.239	C3	C11	H10	111.239
C4	C3	C11	124.731	C4	S7	C6	91.224
H5	C6	S7	120.194	S7	C4	H12	119.853
H8	C11	H9	107.816	H8	C11	H10	107.816
H9	C11	H10	107.261

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

using model chemistry: B3LYPultrafine/6-31+G**

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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Number	Element	Mulliken
1	H	0.130
2	C	-0.193
3	C	0.286
4	C	-0.247
5	H	0.163
6	C	-0.169
7	S	0.040
8	H	0.151
9	H	0.162
10	H	0.162
11	C	-0.642
12	H	0.157

	x	y	z	Total
	-0.325	0.911	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	11.606	-0.470	0.001
y	-0.470	13.749	0.001
z	0.001	0.001	7.388

<r²>	189.219
(<r²>)^1/2	13.756

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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