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	hartrees
Energy at 0K	-591.877045
Energy at 298.15K	-591.883042
Nuclear repulsion energy	268.250750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3158	0.76
2	A'	3195	3149	0.89
3	A'	3146	3101	6.05
4	A'	3072	3028	14.41
5	A'	2979	2936	33.50
6	A'	1564	1542	2.79
7	A'	1480	1458	9.92
8	A'	1437	1417	3.18
9	A'	1398	1378	2.03
10	A'	1386	1366	1.93
11	A'	1226	1208	3.60
12	A'	1160	1143	2.47
13	A'	1083	1068	3.83
14	A'	992	978	9.49
15	A'	928	915	2.84
16	A'	853	841	14.13
17	A'	820	808	5.04
18	A'	650	640	0.40
19	A'	534	526	0.37
20	A'	311	307	0.83
21	A"	3035	2992	17.91
22	A"	1466	1445	6.47
23	A"	1036	1021	4.43
24	A"	840	828	0.08
25	A"	742	731	69.59
26	A"	645	636	1.53
27	A"	587	579	9.18
28	A"	447	441	0.33
29	A"	228	224	2.78
30	A"	105	103	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.227	0.806	0.000
C2	-1.259	0.296	0.000
C3	0.000	0.989	0.000
C4	1.060	0.105	0.000
H5	-1.914	-1.830	0.000
C6	-1.130	-1.073	0.000
S7	0.540	-1.552	0.000
H8	1.198	2.795	0.000
H9	-0.340	2.939	0.888
H10	-0.340	2.939	-0.888
C11	0.140	2.489	0.000
H12	2.125	0.339	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0938	2.2345	3.3609	2.6540	2.1753	3.6347	3.9611	2.9839	2.9839	2.9044	4.3773
C2	1.0938		1.4371	2.3271	2.2250	1.3754	2.5788	3.5046	2.9359	2.9359	2.6010	3.3846
C3	2.2345	1.4371		1.3805	3.4079	2.3519	2.5980	2.1672	2.1695	2.1695	1.5063	2.2228
C4	3.3609	2.3271	1.3805		3.5489	2.4875	1.7372	2.6933	3.2833	3.2833	2.5554	1.0904
H5	2.6540	2.2250	3.4079	3.5489		1.0898	2.4696	5.5750	5.1005	5.1005	4.7828	4.5851
C6	2.1753	1.3754	2.3519	2.4875	1.0898		1.7371	4.5151	4.1850	4.1850	3.7820	3.5486
S7	3.6347	2.5788	2.5980	1.7372	2.4696	1.7371		4.3967	4.6619	4.6619	4.0609	2.4677
H8	3.9611	3.5046	2.1672	2.6933	5.5750	4.5151	4.3967		1.7818	1.7818	1.1019	2.6257
H9	2.9839	2.9359	2.1695	3.2833	5.1005	4.1850	4.6619	1.7818		1.7763	1.1051	3.6918
H10	2.9839	2.9359	2.1695	3.2833	5.1005	4.1850	4.6619	1.7818	1.7763		1.1051	3.6918
C11	2.9044	2.6010	1.5063	2.5554	4.7828	3.7820	4.0609	1.1019	1.1051	1.1051		2.9272
H12	4.3773	3.3846	2.2228	1.0904	4.5851	3.5486	2.4677	2.6257	3.6918	3.6918	2.9272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.415	H1	C2	C6	123.117
C2	C3	C4	111.346	C2	C3	C11	124.156
C2	C6	H5	128.621	C2	C6	S7	111.367
C3	C2	C6	113.469	C3	C4	S7	112.376
C3	C4	H12	127.830	C3	C11	H8	111.438
C3	C11	H9	111.430	C3	C11	H10	111.430
C4	C3	C11	124.499	C4	S7	C6	91.444
H5	C6	S7	120.012	S7	C4	H12	119.795
H8	C11	H9	107.677	H8	C11	H10	107.677
H9	C11	H10	106.968

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	0.142
2	C	-0.120
3	C	0.191
4	C	-0.419
5	H	0.181
6	C	-0.376
7	S	0.271
8	H	0.169
9	H	0.177
10	H	0.177
11	C	-0.569
12	H	0.175

	x	y	z	Total
	-0.336	0.893	0.000	0.954
CHELPG
AIM
ESP

	x	y	z
x	10.501	-0.388	0.000
y	-0.388	12.796	0.000
z	0.000	0.000	5.056

<r²>	189.196
(<r²>)^1/2	13.755

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-)