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	hartrees
Energy at 0K	-592.432466
Energy at 298.15K	-592.438657
HF Energy	-592.432466
Nuclear repulsion energy	272.816930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3140	0.61
2	A'	3203	3099	5.65
3	A'	3186	3083	6.73
4	A'	3100	2999	11.96
5	A'	3025	2926	32.23
6	A'	1585	1533	1.82
7	A'	1497	1448	2.79
8	A'	1482	1433	15.43
9	A'	1420	1374	0.05
10	A'	1383	1338	1.20
11	A'	1266	1224	9.59
12	A'	1172	1134	9.06
13	A'	1102	1066	1.55
14	A'	1065	1031	3.64
15	A'	994	961	1.99
16	A'	854	826	12.12
17	A'	746	722	0.68
18	A'	664	642	1.71
19	A'	552	534	0.52
20	A'	304	294	0.83
21	A"	3070	2970	12.45
22	A"	1481	1433	7.99
23	A"	1065	1030	0.35
24	A"	922	892	0.09
25	A"	842	814	14.27
26	A"	707	684	70.92
27	A"	580	561	0.08
28	A"	480	465	5.48
29	A"	233	225	2.90
30	A"	97	94	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.390	-1.538	0.000
C2	-1.436	-1.031	0.000
H3	-2.134	1.075	0.000
C4	-1.295	0.393	0.000
C5	0.000	0.813	0.000
H6	-0.051	-2.734	0.000
C7	-0.240	-1.674	0.000
S8	1.081	-0.554	0.000
H9	-0.309	2.918	0.000
H10	1.136	2.419	0.880
H11	1.136	2.419	-0.880
C12	0.524	2.216	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0800	2.6251	2.2197	3.3519	2.6267	2.1534	3.6074	4.9178	5.3722	5.3722	4.7522
C2	1.0800		2.2181	1.4308	2.3366	2.1954	1.3576	2.5619	4.1064	4.3920	4.3920	3.7927
H3	2.6251	2.2181		1.0808	2.1502	4.3412	3.3377	3.6043	2.5942	3.6436	3.6436	2.8930
C4	2.2197	1.4308	1.0808		1.3615	3.3657	2.3207	2.5583	2.7106	3.2847	3.2847	2.5755
C5	3.3519	2.3366	2.1502	1.3615		3.5470	2.4980	1.7426	2.1278	2.1554	2.1554	1.4982
H6	2.6267	2.1954	4.3412	3.3657	3.5470		1.0770	2.4563	5.6578	5.3606	5.3606	4.9835
C7	2.1534	1.3576	3.3377	2.3207	2.4980	1.0770		1.7321	4.5923	4.4068	4.4068	3.9644
S8	3.6074	2.5619	3.6043	2.5583	1.7426	2.4563	1.7321		3.7399	3.1012	3.1012	2.8257
H9	4.9178	4.1064	2.5942	2.7106	2.1278	5.6578	4.5923	3.7399		1.7638	1.7638	1.0890
H10	5.3722	4.3920	3.6436	3.2847	2.1554	5.3606	4.4068	3.1012	1.7638		1.7610	1.0911
H11	5.3722	4.3920	3.6436	3.2847	2.1554	5.3606	4.4068	3.1012	1.7638	1.7610		1.0911
C12	4.7522	3.7927	2.8930	2.5755	1.4982	4.9835	3.9644	2.8257	1.0890	1.0911	1.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.663	H1	C2	C7	123.707
C2	C4	H3	123.440	C2	C4	C5	113.588
C2	C7	H6	128.413	C2	C7	S8	111.449
H3	C4	C5	122.973	C4	C2	C7	112.631
C4	C5	S8	110.405	C4	C5	C12	128.418
C5	S8	C7	91.928	C5	C12	H9	109.640
C5	C12	H10	111.728	C5	C12	H11	111.728
H6	C7	S8	120.138	S8	C5	C12	121.177
H9	C12	H10	108.000	H9	C12	H11	108.000
H10	C12	H11	107.597

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.395
2	C	-0.404
3	H	0.266
4	C	-0.803
5	C	0.762
6	H	0.406
7	C	-0.399
8	S	-0.144
9	H	0.189
10	H	0.227
11	H	0.227
12	C	-0.722

	x	y	z	Total
	-0.402	0.592	0.000	0.715
CHELPG
AIM
ESP

	x	y	z
x	13.021	0.501	0.000
y	0.501	13.760	0.000
z	0.000	0.000	7.952

<r²>	177.570
(<r²>)^1/2	13.326

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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