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	hartrees
Energy at 0K	-589.166844
Energy at 298.15K	-589.172821
Nuclear repulsion energy	263.005732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3197	0.70
2	A'	3208	3190	0.64
3	A'	3139	3122	3.93
4	A'	3049	3033	14.44
5	A'	2970	2953	26.82
6	A'	1558	1550	2.29
7	A'	1512	1504	8.29
8	A'	1434	1427	7.75
9	A'	1420	1413	2.58
10	A'	1343	1336	4.53
11	A'	1234	1227	6.06
12	A'	1134	1127	3.20
13	A'	1105	1099	1.94
14	A'	1019	1013	8.75
15	A'	917	912	1.81
16	A'	769	765	21.15
17	A'	728	724	0.57
18	A'	611	608	2.82
19	A'	511	508	1.98
20	A'	312	310	1.04
21	A"	3012	2996	20.70
22	A"	1520	1512	6.81
23	A"	1070	1064	7.74
24	A"	879	874	0.36
25	A"	759	755	84.94
26	A"	681	677	9.03
27	A"	587	584	13.14
28	A"	427	424	0.01
29	A"	222	221	3.07
30	A"	115	115	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.231	0.817	0.000
C2	-1.274	0.297	0.000
C3	0.000	1.003	0.000
C4	1.080	0.157	0.000
H5	-1.954	-1.816	0.000
C6	-1.171	-1.067	0.000
S7	0.578	-1.601	0.000
H8	1.155	2.846	0.000
H9	-0.389	2.948	0.892
H10	-0.389	2.948	-0.892
C11	0.103	2.523	0.000
H12	2.135	0.406	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0896	2.2391	3.3766	2.6478	2.1620	3.7067	3.9477	2.9546	2.9546	2.8911	4.3860
C2	1.0896		1.4564	2.3582	2.2196	1.3675	2.6517	3.5210	2.9337	2.9337	2.6176	3.4110
C3	2.2391	1.4564		1.3719	3.4297	2.3775	2.6672	2.1751	2.1753	2.1753	1.5239	2.2171
C4	3.3766	2.3582	1.3719		3.6189	2.5617	1.8283	2.6900	3.2781	3.2781	2.5603	1.0843
H5	2.6478	2.2196	3.4297	3.6189		1.0840	2.5406	5.6034	5.0931	5.0931	4.8019	4.6539
C6	2.1620	1.3675	2.3775	2.5617	1.0840		1.8282	4.5515	4.1861	4.1861	3.8090	3.6191
S7	3.7067	2.6517	2.6672	1.8283	2.5406	1.8282		4.4842	4.7356	4.7356	4.1516	2.5407
H8	3.9477	3.5210	2.1751	2.6900	5.6034	4.5515	4.4842		1.7868	1.7868	1.1008	2.6291
H9	2.9546	2.9337	2.1753	3.2781	5.0931	4.1861	4.7356	1.7868		1.7849	1.1041	3.6921
H10	2.9546	2.9337	2.1753	3.2781	5.0931	4.1861	4.7356	1.7868	1.7849		1.1041	3.6921
C11	2.8911	2.6176	1.5239	2.5603	4.8019	3.8090	4.1516	1.1008	1.1041	1.1041		2.9349
H12	4.3860	3.4110	2.2171	1.0843	4.6539	3.6191	2.5407	2.6291	3.6921	3.6921	2.9349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.491	H1	C2	C6	122.856
C2	C3	C4	112.942	C2	C3	C11	122.855
C2	C6	H5	129.401	C2	C6	S7	111.335
C3	C2	C6	114.653	C3	C4	S7	112.122
C3	C4	H12	128.638	C3	C11	H8	110.904
C3	C11	H9	110.717	C3	C11	H10	110.717
C4	C3	C11	124.203	C4	S7	C6	88.948
H5	C6	S7	119.265	S7	C4	H12	119.240
H8	C11	H9	108.267	H8	C11	H10	108.267
H9	C11	H10	107.861

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

using model chemistry: BLYP/3-21G

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	0.170
2	C	-0.123
3	C	0.093
4	C	-0.518
5	H	0.204
6	C	-0.499
7	S	0.474
8	H	0.189
9	H	0.197
10	H	0.197
11	C	-0.581
12	H	0.198

	x	y	z	Total
	-0.497	1.203	0.000	1.302
CHELPG
AIM
ESP

<r²>	195.605
(<r²>)^1/2	13.986

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

using model chemistry: BLYP/3-21G

States and conformations

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