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	hartrees
Energy at 0K	-592.445558
Energy at 298.15K	-592.451754
HF Energy	-592.445558
Nuclear repulsion energy	270.363921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3138	1.10
2	A'	3232	3129	1.22
3	A'	3186	3085	6.37
4	A'	3105	3007	18.77
5	A'	3021	2925	35.30
6	A'	1584	1534	3.19
7	A'	1505	1457	9.68
8	A'	1444	1398	3.08
9	A'	1421	1376	0.97
10	A'	1410	1365	2.80
11	A'	1258	1218	3.51
12	A'	1176	1139	2.44
13	A'	1104	1069	3.35
14	A'	1010	978	7.78
15	A'	942	912	2.59
16	A'	867	839	14.13
17	A'	838	811	5.35
18	A'	663	642	0.28
19	A'	542	525	0.31
20	A'	313	303	0.74
21	A"	3069	2971	20.28
22	A"	1495	1448	5.35
23	A"	1058	1025	1.49
24	A"	894	866	0.18
25	A"	779	754	69.82
26	A"	688	666	4.14
27	A"	605	586	10.85
28	A"	463	448	0.02
29	A"	232	225	3.00
30	A"	110	106	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.214	0.784	0.000
C2	-1.254	0.283	0.000
C3	0.000	0.982	0.000
C4	1.051	0.113	0.000
H5	-1.886	-1.822	0.000
C6	-1.113	-1.071	0.000
S7	0.548	-1.540	0.000
H8	1.161	2.794	0.000
H9	-0.366	2.911	0.881
H10	-0.366	2.911	-0.881
C11	0.117	2.480	0.000
H12	2.104	0.351	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0827	2.2224	3.3331	2.6267	2.1565	3.6091	3.9281	2.9515	2.9515	2.8824	4.3395
C2	1.0827		1.4356	2.3115	2.1980	1.3605	2.5629	3.4842	2.9104	2.9104	2.5900	3.3588
C3	2.2224	1.4356		1.3639	3.3796	2.3345	2.5808	2.1523	2.1521	2.1521	1.5032	2.1968
C4	3.3331	2.3115	1.3639		3.5178	2.4664	1.7282	2.6833	3.2580	3.2580	2.5453	1.0794
H5	2.6267	2.1980	3.3796	3.5178		1.0788	2.4503	5.5316	5.0486	5.0486	4.7461	4.5439
C6	2.1565	1.3605	2.3345	2.4664	1.0788		1.7255	4.4838	4.1452	4.1452	3.7576	3.5169
S7	3.6091	2.5629	2.5808	1.7282	2.4503	1.7255		4.3775	4.6285	4.6285	4.0437	2.4493
H8	3.9281	3.4842	2.1523	2.6833	5.5316	4.4838	4.3775		1.7675	1.7675	1.0906	2.6189
H9	2.9515	2.9104	2.1521	3.2580	5.0486	4.1452	4.6285	1.7675		1.7625	1.0932	3.6653
H10	2.9515	2.9104	2.1521	3.2580	5.0486	4.1452	4.6285	1.7675	1.7625		1.0932	3.6653
C11	2.8824	2.5900	1.5032	2.5453	4.7461	3.7576	4.0437	1.0906	1.0932	1.0932		2.9130
H12	4.3395	3.3588	2.1968	1.0794	4.5439	3.5169	2.4493	2.6189	3.6653	3.6653	2.9130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.283	H1	C2	C6	123.533
C2	C3	C4	111.288	C2	C3	C11	123.591
C2	C6	H5	128.227	C2	C6	S7	111.756
C3	C2	C6	113.184	C3	C4	S7	112.627
C3	C4	H12	127.698	C3	C11	H8	111.161
C3	C11	H9	110.985	C3	C11	H10	110.985
C4	C3	C11	125.121	C4	S7	C6	91.146
H5	C6	S7	120.017	S7	C4	H12	119.676
H8	C11	H9	108.066	H8	C11	H10	108.066
H9	C11	H10	107.428

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

using model chemistry: TPSSh/cc-pVTZ

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	0.092
2	C	-0.141
3	C	0.058
4	C	-0.165
5	H	0.106
6	C	-0.137
7	S	0.067
8	H	0.072
9	H	0.081
10	H	0.081
11	C	-0.210
12	H	0.098

	x	y	z	Total
	-0.317	0.888	0.000	0.943
CHELPG
AIM
ESP

	x	y	z
x	11.358	-0.387	0.000
y	-0.387	13.814	0.000
z	0.000	0.000	6.373

<r²>	187.067
(<r²>)^1/2	13.677

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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