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	hartrees
Energy at 0K	-592.224448
Energy at 298.15K	-592.230608
Nuclear repulsion energy	273.281436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3143	1.03
2	A	3227	3102	5.44
3	A	3209	3085	7.02
4	A	3134	3013	9.69
5	A	3041	2923	28.99
6	A	1599	1537	3.47
7	A	1502	1444	4.91
8	A	1485	1428	9.03
9	A	1407	1353	0.28
10	A	1384	1331	0.55
11	A	1257	1209	10.16
12	A	1187	1141	10.26
13	A	1099	1056	1.52
14	A	1070	1029	4.15
15	A	990	952	1.87
16	A	862	829	12.15
17	A	757	728	0.09
18	A	679	653	1.73
19	A	553	531	0.73
20	A	301	289	0.78
21	A	3104	2984	11.37
22	A	1472	1415	7.40
23	A	1054	1013	1.22
24	A	912	877	0.23
25	A	836	804	11.23
26	A	710	683	52.64
27	A	580	557	0.19
28	A	480	462	4.03
29	A	234	225	2.38
30	A	90	87	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.378	-1.557	0.000
C2	-1.428	-1.037	0.000
H3	-2.139	1.064	0.000
C4	-1.298	0.380	0.000
C5	0.000	0.811	0.000
H6	-0.016	-2.734	0.000
C7	-0.222	-1.673	0.000
S8	1.075	-0.545	0.000
H9	-0.323	2.916	0.000
H10	1.129	2.426	0.882
H11	1.129	2.426	-0.882
C12	0.515	2.214	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0834	2.6318	2.2178	3.3565	2.6389	2.1596	3.5985	4.9224	5.3804	5.3804	4.7535
C2	1.0834		2.2179	1.4227	2.3356	2.2072	1.3636	2.5506	4.1042	4.3945	4.3945	3.7876
H3	2.6318	2.2179		1.0843	2.1541	4.3507	3.3419	3.5939	2.5938	3.6492	3.6492	2.8932
C4	2.2178	1.4227	1.0843		1.3678	3.3669	2.3180	2.5463	2.7169	3.2951	3.2951	2.5794
C5	3.3565	2.3356	2.1541	1.3678		3.5450	2.4945	1.7301	2.1291	2.1592	2.1592	1.4945
H6	2.6389	2.2072	4.3507	3.3669	3.5450		1.0801	2.4459	5.6577	5.3588	5.3588	4.9763
C7	2.1596	1.3636	3.3419	2.3180	2.4945	1.0801		1.7192	4.5902	4.4059	4.4059	3.9568
S8	3.5985	2.5506	3.5939	2.5463	1.7301	2.4459	1.7192		3.7320	3.0997	3.0997	2.8148
H9	4.9224	4.1042	2.5938	2.7169	2.1291	5.6577	4.5902	3.7320		1.7683	1.7683	1.0934
H10	5.3804	4.3945	3.6492	3.2951	2.1592	5.3588	4.4059	3.0997	1.7683		1.7648	1.0956
H11	5.3804	4.3945	3.6492	3.2951	2.1592	5.3588	4.4059	3.0997	1.7683	1.7648		1.0956
C12	4.7535	3.7876	2.8932	2.5794	1.4945	4.9763	3.9568	2.8148	1.0934	1.0956	1.0956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.936	H1	C2	C7	123.488
C2	C4	H3	123.872	C2	C4	C5	113.635
C2	C7	H6	128.800	C2	C7	S8	111.139
H3	C4	C5	122.493	C4	C2	C7	112.576
C4	C5	S8	110.011	C4	C5	C12	128.565
C5	S8	C7	92.639	C5	C12	H9	109.745
C5	C12	H10	112.029	C5	C12	H11	112.029
H6	C7	S8	120.061	S8	C5	C12	121.424
H9	C12	H10	107.769	H9	C12	H11	107.769
H10	C12	H11	107.308

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.132
2	C	-0.107
3	H	0.126
4	C	-0.210
5	C	0.175
6	H	0.155
7	C	-0.205
8	S	-0.005
9	H	0.158
10	H	0.163
11	H	0.163
12	C	-0.546

	x	y	z	Total
	-0.511	0.518	0.000	0.728
CHELPG
AIM
ESP

	x	y	z
x	11.451	0.462	0.000
y	0.462	12.067	0.000
z	0.000	0.000	5.672

<r²>	176.181
(<r²>)^1/2	13.273

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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