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	hartrees
Energy at 0K	-591.885709
Energy at 298.15K	-591.891720
Nuclear repulsion energy	268.321224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3160	0.60
2	A'	3194	3151	0.75
3	A'	3148	3105	5.03
4	A'	3076	3034	13.33
5	A'	2979	2938	32.19
6	A'	1561	1539	2.96
7	A'	1465	1445	9.99
8	A'	1433	1413	2.44
9	A'	1389	1370	3.58
10	A'	1371	1352	0.67
11	A'	1219	1202	3.32
12	A'	1153	1137	2.57
13	A'	1077	1062	3.77
14	A'	983	970	9.63
15	A'	926	913	2.71
16	A'	851	840	14.17
17	A'	819	808	4.97
18	A'	649	640	0.41
19	A'	533	526	0.36
20	A'	312	307	0.85
21	A"	3039	2998	16.81
22	A"	1447	1427	5.97
23	A"	1024	1010	4.22
24	A"	843	831	0.04
25	A"	741	731	66.79
26	A"	646	638	1.53
27	A"	586	578	8.97
28	A"	448	442	0.25
29	A"	228	225	2.74
30	A"	105	103	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.226	0.804	0.000
C2	-1.259	0.296	0.000
C3	0.000	0.989	0.000
C4	1.061	0.106	0.000
H5	-1.912	-1.830	0.000
C6	-1.130	-1.073	0.000
S7	0.540	-1.551	0.000
H8	1.195	2.795	0.000
H9	-0.341	2.937	0.887
H10	-0.341	2.937	-0.887
C11	0.138	2.489	0.000
H12	2.125	0.338	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0928	2.2339	3.3604	2.6533	2.1741	3.6332	3.9587	2.9813	2.9813	2.9032	4.3763
C2	1.0928		1.4370	2.3273	2.2247	1.3753	2.5784	3.5026	2.9330	2.9330	2.5998	3.3842
C3	2.2339	1.4370		1.3805	3.4070	2.3516	2.5973	2.1657	2.1672	2.1672	1.5057	2.2227
C4	3.3604	2.3273	1.3805		3.5479	2.4877	1.7370	2.6929	3.2815	3.2815	2.5551	1.0895
H5	2.6533	2.2247	3.4070	3.5479		1.0889	2.4680	5.5726	5.0973	5.0973	4.7812	4.5829
C6	2.1741	1.3753	2.3516	2.4877	1.0889		1.7368	4.5135	4.1821	4.1821	3.7809	3.5478
S7	3.6332	2.5784	2.5973	1.7370	2.4680	1.7368		4.3957	4.6592	4.6592	4.0599	2.4663
H8	3.9587	3.5026	2.1657	2.6929	5.5726	4.5135	4.3957		1.7801	1.7801	1.1005	2.6273
H9	2.9813	2.9330	2.1672	3.2815	5.0973	4.1821	4.6592	1.7801		1.7742	1.1037	3.6912
H10	2.9813	2.9330	2.1672	3.2815	5.0973	4.1821	4.6592	1.7801	1.7742		1.1037	3.6912
C11	2.9032	2.5998	1.5057	2.5551	4.7812	3.7809	4.0599	1.1005	1.1037	1.1037		2.9278
H12	4.3763	3.3842	2.2227	1.0895	4.5829	3.5478	2.4663	2.6273	3.6912	3.6912	2.9278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.450	H1	C2	C6	123.086
C2	C3	C4	111.367	C2	C3	C11	124.115
C2	C6	H5	128.687	C2	C6	S7	111.358
C3	C2	C6	113.464	C3	C4	S7	112.343
C3	C4	H12	127.898	C3	C11	H8	111.452
C3	C11	H9	111.378	C3	C11	H10	111.378
C4	C3	C11	124.518	C4	S7	C6	91.469
H5	C6	S7	119.955	S7	C4	H12	119.759
H8	C11	H9	107.717	H8	C11	H10	107.717
H9	C11	H10	106.982

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

using model chemistry: PBEPBE/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	0.101
2	C	-0.069
3	C	0.143
4	C	-0.363
5	H	0.140
6	C	-0.332
7	S	0.266
8	H	0.129
9	H	0.139
10	H	0.139
11	C	-0.427
12	H	0.133

	x	y	z
x	10.581	-0.378	0.000
y	-0.378	12.874	0.000
z	0.000	0.000	5.115

<r²>	189.093
(<r²>)^1/2	13.751

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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