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	hartrees
Energy at 0K	-592.076209
Energy at 298.15K	-592.069400
HF Energy	-592.343263
Nuclear repulsion energy	272.466895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3144	1.27
2	A	3215	3102	6.74
3	A	3197	3085	7.94
4	A	3113	3004	11.67
5	A	3030	2924	30.93
6	A	1593	1537	3.05
7	A	1498	1445	1.14
8	A	1486	1434	12.11
9	A	1417	1367	0.91
10	A	1381	1333	0.54
11	A	1262	1218	9.78
12	A	1175	1134	10.49
13	A	1103	1064	0.91
14	A	1069	1031	3.37
15	A	993	958	2.02
16	A	851	821	11.52
17	A	747	720	0.45
18	A	664	641	2.33
19	A	551	532	0.69
20	A	302	291	0.74
21	A	3082	2974	14.05
22	A	1479	1427	6.27
23	A	1062	1024	0.88
24	A	912	880	0.24
25	A	839	809	10.61
26	A	712	687	47.66
27	A	579	559	0.23
28	A	478	461	3.49
29	A	233	225	2.13
30	A	99	95	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.388	-1.547	0.000
C2	-1.434	-1.034	0.000
H3	-2.138	1.070	0.000
C4	-1.298	0.385	0.000
C5	0.000	0.815	0.000
H6	-0.033	-2.739	0.000
C7	-0.232	-1.678	0.000
S8	1.080	-0.551	0.000
H9	-0.318	2.923	0.000
H10	1.134	2.431	0.882
H11	1.134	2.431	-0.882
C12	0.519	2.220	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0829	2.6296	2.2188	3.3586	2.6391	2.1594	3.6081	4.9263	5.3860	5.3860	4.7584
C2	1.0829		2.2193	1.4263	2.3399	2.2063	1.3633	2.5602	4.1118	4.4026	4.4026	3.7955
H3	2.6296	2.2193		1.0838	2.1533	4.3520	3.3444	3.6034	2.5971	3.6518	3.6518	2.8954
C4	2.2188	1.4263	1.0838		1.3672	3.3705	2.3224	2.5559	2.7203	3.2982	3.2982	2.5823
C5	3.3586	2.3399	2.1533	1.3672		3.5532	2.5032	1.7410	2.1324	2.1628	2.1628	1.4981
H6	2.6391	2.2063	4.3520	3.3705	3.5532		1.0792	2.4544	5.6687	5.3726	5.3726	4.9889
C7	2.1594	1.3633	3.3444	2.3224	2.5032	1.0792		1.7298	4.6017	4.4192	4.4192	3.9694
S8	3.6081	2.5602	3.6034	2.5559	1.7410	2.4544	1.7298		3.7447	3.1103	3.1103	2.8268
H9	4.9263	4.1118	2.5971	2.7203	2.1324	5.6687	4.6017	3.7447		1.7686	1.7686	1.0936
H10	5.3860	4.4026	3.6518	3.2982	2.1628	5.3726	4.4192	3.1103	1.7686		1.7644	1.0957
H11	5.3860	4.4026	3.6518	3.2982	2.1628	5.3726	4.4192	3.1103	1.7686	1.7644		1.0957
C12	4.7584	3.7955	2.8954	2.5823	1.4981	4.9889	3.9694	2.8268	1.0936	1.0957	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.579	H1	C2	C7	123.832
C2	C4	H3	123.498	C2	C4	C5	113.555
C2	C7	H6	128.543	C2	C7	S8	111.432
H3	C4	C5	122.947	C4	C2	C7	112.589
C4	C5	S8	110.397	C4	C5	C12	128.472
C5	S8	C7	92.026	C5	C12	H9	109.614
C5	C12	H10	111.875	C5	C12	H11	111.875
H6	C7	S8	120.025	S8	C5	C12	121.131
H9	C12	H10	107.937	H9	C12	H11	107.937
H10	C12	H11	107.438

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

using model chemistry: G4

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	0.104
2	C	-0.079
3	H	0.098
4	C	-0.184
5	C	0.222
6	H	0.126
7	C	-0.158
8	S	-0.050
9	H	0.133
10	H	0.139
11	H	0.139
12	C	-0.491

	x	y	z	Total
	-0.532	0.504	0.000	0.733
CHELPG
AIM
ESP

<r²>	177.298
(<r²>)^1/2	13.315

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

using model chemistry: G4

States and conformations

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