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	hartrees
Energy at 0K	-592.209124
Energy at 298.15K	-592.215113
HF Energy	-592.209124
Nuclear repulsion energy	270.795242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3159	1.56
2	A'	3170	3115	11.39
3	A'	3153	3098	10.94
4	A'	3075	3022	16.26
5	A'	2982	2931	47.08
6	A'	1551	1525	1.86
7	A'	1472	1446	3.16
8	A'	1459	1434	14.75
9	A'	1392	1368	0.11
10	A'	1354	1331	1.78
11	A'	1231	1210	10.80
12	A'	1154	1135	9.53
13	A'	1083	1064	2.63
14	A'	1049	1031	4.73
15	A'	975	958	2.10
16	A'	838	823	12.22
17	A'	730	717	0.90
18	A'	653	641	1.82
19	A'	544	534	0.51
20	A'	301	296	0.87
21	A"	3041	2988	17.55
22	A"	1456	1430	8.82
23	A"	1034	1016	0.24
24	A"	860	845	0.22
25	A"	788	774	17.61
26	A"	665	654	78.14
27	A"	553	543	0.99
28	A"	457	449	5.99
29	A"	221	217	3.25
30	A"	90	88	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.401	-1.560	0.000
C2	-1.447	-1.038	0.000
H3	-2.152	1.080	0.000
C4	-1.311	0.389	0.000
C5	0.000	0.820	0.000
H6	-0.033	-2.752	0.000
C7	-0.232	-1.686	0.000
S8	1.090	-0.553	0.000
H9	-0.320	2.931	0.000
H10	1.138	2.436	0.887
H11	1.138	2.436	-0.887
C12	0.522	2.227	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0879	2.6520	2.2325	3.3804	2.6516	2.1724	3.6336	4.9491	5.4113	5.4113	4.7843
C2	1.0879		2.2323	1.4327	2.3542	2.2224	1.3765	2.5829	4.1250	4.4201	4.4201	3.8128
H3	2.6520	2.2323		1.0886	2.1677	4.3793	3.3668	3.6302	2.6035	3.6673	3.6673	2.9098
C4	2.2325	1.4327	1.0886		1.3803	3.3909	2.3381	2.5795	2.7282	3.3135	3.3135	2.5967
C5	3.3804	2.3542	2.1677	1.3803		3.5716	2.5158	1.7527	2.1351	2.1671	2.1671	1.5016
H6	2.6516	2.2224	4.3793	3.3909	3.5716		1.0849	2.4690	5.6897	5.3922	5.3922	5.0101
C7	2.1724	1.3765	3.3668	2.3381	2.5158	1.0849		1.7412	4.6169	4.4334	4.4334	3.9850
S8	3.6336	2.5829	3.6302	2.5795	1.7527	2.4690	1.7412		3.7581	3.1186	3.1186	2.8377
H9	4.9491	4.1250	2.6035	2.7282	2.1351	5.6897	4.6169	3.7581		1.7769	1.7769	1.0973
H10	5.4113	4.4201	3.6673	3.3135	2.1671	5.3922	4.4334	3.1186	1.7769		1.7744	1.0999
H11	5.4113	4.4201	3.6673	3.3135	2.1671	5.3922	4.4334	3.1186	1.7769	1.7744		1.0999
C12	4.7843	3.8128	2.9098	2.5967	1.5016	5.0101	3.9850	2.8377	1.0973	1.0999	1.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.140	H1	C2	C7	123.245
C2	C4	H3	124.008	C2	C4	C5	113.614
C2	C7	H6	128.653	C2	C7	S8	111.220
H3	C4	C5	122.378	C4	C2	C7	112.615
C4	C5	S8	110.126	C4	C5	C12	128.506
C5	S8	C7	92.425	C5	C12	H9	109.546
C5	C12	H10	111.938	C5	C12	H11	111.938
H6	C7	S8	120.128	S8	C5	C12	121.368
H9	C12	H10	107.852	H9	C12	H11	107.852
H10	C12	H11	107.543

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

using model chemistry: B97D3/6-31+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	0.140
2	C	-0.242
3	H	0.135
4	C	0.079
5	C	0.013
6	H	0.169
7	C	-0.151
8	S	-0.026
9	H	0.167
10	H	0.173
11	H	0.173
12	C	-0.628

	x	y	z	Total
	-0.364	0.634	0.000	0.731
CHELPG
AIM
ESP

	x	y	z
x	12.761	0.463	0.000
y	0.463	13.379	0.000
z	0.000	0.000	7.447

<r²>	179.546
(<r²>)^1/2	13.399

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

using model chemistry: B97D3/6-31+G**

States and conformations

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