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	hartrees
Energy at 0K	-592.128730
Energy at 298.15K	-592.134720
Nuclear repulsion energy	262.921649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3198	1.49
2	A'	3214	3189	1.99
3	A'	3142	3118	8.80
4	A'	3052	3029	20.69
5	A'	2961	2938	41.04
6	A'	1564	1553	1.44
7	A'	1501	1490	10.18
8	A'	1446	1435	9.05
9	A'	1425	1414	0.20
10	A'	1363	1352	3.83
11	A'	1238	1229	7.13
12	A'	1152	1143	3.12
13	A'	1107	1099	2.14
14	A'	1016	1009	8.73
15	A'	925	918	2.17
16	A'	781	775	19.58
17	A'	741	736	1.00
18	A'	620	615	2.23
19	A'	514	510	1.86
20	A'	316	313	0.90
21	A"	3010	2988	28.67
22	A"	1494	1483	7.04
23	A"	1066	1058	6.21
24	A"	875	868	0.00
25	A"	752	746	82.27
26	A"	675	670	2.96
27	A"	592	588	11.90
28	A"	429	425	0.00
29	A"	226	224	2.32
30	A"	115	114	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.234	0.824	0.000
C2	-1.274	0.304	0.000
C3	0.000	1.007	0.000
C4	1.078	0.149	0.000
H5	-1.954	-1.819	0.000
C6	-1.172	-1.065	0.000
S7	0.571	-1.604	0.000
H8	1.170	2.844	0.000
H9	-0.370	2.963	0.889
H10	-0.370	2.963	-0.889
C11	0.116	2.522	0.000
H12	2.139	0.384	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0917	2.2420	3.3809	2.6574	2.1673	3.7098	3.9583	2.9734	2.9734	2.8999	4.3952
C2	1.0917		1.4555	2.3578	2.2289	1.3731	2.6542	3.5247	2.9457	2.9457	2.6176	3.4140
C3	2.2420	1.4555		1.3785	3.4356	2.3809	2.6729	2.1773	2.1798	2.1798	1.5188	2.2278
C4	3.3809	2.3578	1.3785		3.6142	2.5566	1.8245	2.6969	3.2878	3.2878	2.5608	1.0861
H5	2.6574	2.2289	3.4356	3.6142		1.0858	2.5334	5.6120	5.1149	5.1149	4.8088	4.6473
C6	2.1673	1.3731	2.3809	2.5566	1.0858		1.8239	4.5567	4.2023	4.2023	3.8113	3.6137
S7	3.7098	2.6542	2.6729	1.8245	2.5334	1.8239		4.4879	4.7468	4.7468	4.1506	2.5316
H8	3.9583	3.5247	2.1773	2.6969	5.6120	4.5567	4.4879		1.7821	1.7821	1.1015	2.6443
H9	2.9734	2.9457	2.1798	3.2878	5.1149	4.2023	4.7468	1.7821		1.7778	1.1053	3.7066
H10	2.9734	2.9457	2.1798	3.2878	5.1149	4.2023	4.7468	1.7821	1.7778		1.1053	3.7066
C11	2.8999	2.6176	1.5188	2.5608	4.8088	3.8113	4.1506	1.1015	1.1053	1.1053		2.9431
H12	4.3952	3.4140	2.2278	1.0861	4.6473	3.6137	2.5316	2.6443	3.7066	3.7066	2.9431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.683	H1	C2	C6	122.703
C2	C3	C4	112.570	C2	C3	C11	123.285
C2	C6	H5	129.672	C2	C6	S7	111.458
C3	C2	C6	114.614	C3	C4	S7	112.382
C3	C4	H12	128.967	C3	C11	H8	111.395
C3	C11	H9	111.366	C3	C11	H10	111.366
C4	C3	C11	124.145	C4	S7	C6	88.975
H5	C6	S7	118.870	S7	C4	H12	118.651
H8	C11	H9	107.716	H8	C11	H10	107.716
H9	C11	H10	107.071

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

using model chemistry: BLYP/6-31G

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	0.109
2	C	-0.021
3	C	0.208
4	C	-0.466
5	H	0.141
6	C	-0.428
7	S	0.353
8	H	0.130
9	H	0.139
10	H	0.139
11	C	-0.440
12	H	0.135

	x	y	z	Total
	-0.524	1.244	0.000	1.350
CHELPG
AIM
ESP

<r²>	195.804
(<r²>)^1/2	13.993

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

using model chemistry: BLYP/6-31G

States and conformations

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