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	hartrees
Energy at 0K	-591.877119
Energy at 298.15K	-591.883097
Nuclear repulsion energy	270.791583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3150	0.91
2	A	3159	3107	7.57
3	A	3142	3090	8.31
4	A	3069	3018	10.71
5	A	2978	2929	32.59
6	A	1563	1538	2.77
7	A	1481	1456	1.83
8	A	1470	1446	11.22
9	A	1392	1369	0.08
10	A	1358	1336	1.06
11	A	1228	1208	10.29
12	A	1164	1144	10.98
13	A	1079	1061	2.17
14	A	1050	1033	4.56
15	A	972	956	1.89
16	A	839	825	11.04
17	A	730	718	0.25
18	A	654	644	1.79
19	A	539	531	0.71
20	A	296	291	0.83
21	A	3035	2985	14.03
22	A	1460	1436	8.50
23	A	1032	1015	1.49
24	A	859	844	0.36
25	A	788	775	12.01
26	A	669	658	57.33
27	A	555	546	0.95
28	A	458	451	4.75
29	A	224	220	2.56
30	A	101	99	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.404	-1.561	0.000
C2	-1.444	-1.038	0.000
H3	-2.157	1.078	0.000
C4	-1.310	0.385	0.000
C5	0.000	0.821	0.000
H6	-0.028	-2.757	0.000
C7	-0.231	-1.686	0.000
S8	1.089	-0.553	0.000
H9	-0.325	2.935	0.000
H10	1.139	2.444	0.890
H11	1.139	2.444	-0.890
C12	0.521	2.228	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0930	2.6501	2.2329	3.3842	2.6605	2.1772	3.6355	4.9535	5.4204	5.4204	4.7863
C2	1.0930		2.2326	1.4300	2.3542	2.2272	1.3757	2.5791	4.1280	4.4258	4.4258	3.8115
H3	2.6501	2.2326		1.0939	2.1718	4.3859	3.3687	3.6318	2.6086	3.6767	3.6767	2.9139
C4	2.2329	1.4300	1.0939		1.3802	3.3937	2.3357	2.5754	2.7333	3.3203	3.3203	2.5971
C5	3.3842	2.3542	2.1718	1.3802		3.5778	2.5176	1.7527	2.1390	2.1731	2.1731	1.5001
H6	2.6605	2.2272	4.3859	3.3937	3.5778		1.0898	2.4708	5.6996	5.4034	5.4034	5.0146
C7	2.1772	1.3757	3.3687	2.3357	2.5176	1.0898		1.7394	4.6221	4.4409	4.4409	3.9853
S8	3.6355	2.5791	3.6318	2.5754	1.7527	2.4708	1.7394		3.7633	3.1259	3.1259	2.8378
H9	4.9535	4.1280	2.6086	2.7333	2.1390	5.6996	4.6221	3.7633		1.7823	1.7823	1.1024
H10	5.4204	4.4258	3.6767	3.3203	2.1731	5.4034	4.4409	3.1259	1.7823		1.7799	1.1049
H11	5.4204	4.4258	3.6767	3.3203	2.1731	5.4034	4.4409	3.1259	1.7823	1.7799		1.1049
C12	4.7863	3.8115	2.9139	2.5971	1.5001	5.0146	3.9853	2.8378	1.1024	1.1049	1.1049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.965	H1	C2	C7	123.340
C2	C4	H3	123.867	C2	C4	C5	113.792
C2	C7	H6	128.828	C2	C7	S8	111.240
H3	C4	C5	122.340	C4	C2	C7	112.695
C4	C5	S8	110.009	C4	C5	C12	128.705
C5	S8	C7	92.264	C5	C12	H9	109.601
C5	C12	H10	112.172	C5	C12	H11	112.172
H6	C7	S8	119.932	S8	C5	C12	121.287
H9	C12	H10	107.692	H9	C12	H11	107.692
H10	C12	H11	107.306

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

using model chemistry: PBEPBEultrafine/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	0.146
2	C	-0.103
3	H	0.139
4	C	-0.123
5	C	-0.125
6	H	0.179
7	C	-0.373
8	S	0.259
9	H	0.180
10	H	0.184
11	H	0.184
12	C	-0.548

	x	y	z	Total
	-0.461	0.543	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	11.352	0.490	0.000
y	0.490	12.118	0.000
z	0.000	0.000	5.021

<r²>	178.959
(<r²>)^1/2	13.378

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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