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	hartrees
Energy at 0K	-590.180578
Energy at 298.15K	-590.186646
Nuclear repulsion energy	270.689608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3152	1.07
2	A'	3188	3140	1.08
3	A'	3146	3099	2.05
4	A'	3078	3032	8.54
5	A'	2977	2933	26.99
6	A'	1580	1556	5.95
7	A'	1471	1449	9.58
8	A'	1428	1406	3.31
9	A'	1400	1379	12.94
10	A'	1346	1326	1.75
11	A'	1212	1194	3.22
12	A'	1149	1132	2.65
13	A'	1061	1045	5.62
14	A'	970	955	12.41
15	A'	936	922	1.37
16	A'	876	862	14.54
17	A'	844	831	6.66
18	A'	661	651	0.18
19	A'	544	536	0.08
20	A'	311	306	1.01
21	A"	3046	3000	7.36
22	A"	1414	1393	11.04
23	A"	1010	995	4.21
24	A"	849	836	0.10
25	A"	740	729	86.00
26	A"	655	645	3.90
27	A"	594	585	17.35
28	A"	460	453	0.11
29	A"	233	229	4.61
30	A"	106	104	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-2.215	0.809	0.000
C2	-1.247	0.298	0.000
C3	0.000	0.982	0.000
C4	1.052	0.099	0.000
H5	-1.904	-1.821	0.000
C6	-1.118	-1.065	0.000
S7	0.531	-1.535	0.000
H8	1.201	2.765	0.000
H9	-0.336	2.913	0.888
H10	-0.336	2.913	-0.888
C11	0.142	2.461	0.000
H12	2.118	0.334	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0945	2.2217	3.3433	2.6487	2.1713	3.6109	3.9361	2.9571	2.9571	2.8782	4.3591
C2	1.0945		1.4222	2.3077	2.2189	1.3690	2.5543	3.4753	2.9076	2.9076	2.5705	3.3654
C3	2.2217	1.4222		1.3735	3.3886	2.3321	2.5728	2.1499	2.1516	2.1516	1.4862	2.2151
C4	3.3433	2.3077	1.3735		3.5249	2.4624	1.7154	2.6705	3.2608	3.2608	2.5317	1.0917
H5	2.6487	2.2189	3.3886	3.5249		1.0909	2.4518	5.5385	5.0654	5.0654	4.7461	4.5631
C6	2.1713	1.3690	2.3321	2.4624	1.0909		1.7151	4.4772	4.1498	4.1498	3.7443	3.5255
S7	3.6109	2.5543	2.5728	1.7154	2.4518	1.7151		4.3526	4.6182	4.6182	4.0157	2.4522
H8	3.9361	3.4753	2.1499	2.6705	5.5385	4.4772	4.3526		1.7806	1.7806	1.1017	2.5987
H9	2.9571	2.9076	2.1516	3.2608	5.0654	4.1498	4.6182	1.7806		1.7750	1.1044	3.6690
H10	2.9571	2.9076	2.1516	3.2608	5.0654	4.1498	4.6182	1.7806	1.7750		1.1044	3.6690
C11	2.8782	2.5705	1.4862	2.5317	4.7461	3.7443	4.0157	1.1017	1.1044	1.1044		2.9038
H12	4.3591	3.3654	2.2151	1.0917	4.5631	3.5255	2.4522	2.5987	3.6690	3.6690	2.9038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.442	H1	C2	C6	123.230
C2	C3	C4	111.259	C2	C3	C11	124.205
C2	C6	H5	128.508	C2	C6	S7	111.338
C3	C2	C6	113.329	C3	C4	S7	112.329
C3	C4	H12	127.562	C3	C11	H8	111.486
C3	C11	H9	111.456	C3	C11	H10	111.456
C4	C3	C11	124.536	C4	S7	C6	91.746
H5	C6	S7	120.155	S7	C4	H12	120.109
H8	C11	H9	107.632	H8	C11	H10	107.632
H9	C11	H10	106.949

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

using model chemistry: LSDA/6-31+G**

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	0.160
2	C	-0.220
3	C	0.173
4	C	-0.270
5	H	0.194
6	C	-0.173
7	S	0.045
8	H	0.187
9	H	0.203
10	H	0.203
11	C	-0.690
12	H	0.187

	x	y	z	Total
	-0.277	0.866	0.000	0.909
CHELPG
AIM
ESP

	x	y	z
x	11.825	-0.380	0.000
y	-0.380	14.007	0.000
z	0.000	0.000	7.439

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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