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	hartrees
Energy at 0K	-202.629730
Energy at 298.15K	-202.636259
Nuclear repulsion energy	188.795166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3135	5.27
2	A	3432	3089	9.56
3	A	3414	3072	13.30
4	A	3301	2971	27.45
5	A	3205	2884	48.44
6	A	1760	1584	5.01
7	A	1664	1497	11.26
8	A	1641	1477	18.83
9	A	1577	1419	2.10
10	A	1487	1338	0.36
11	A	1391	1252	23.91
12	A	1272	1145	18.56
13	A	1217	1095	2.09
14	A	1142	1028	1.92
15	A	1084	975	2.73
16	A	904	814	14.85
17	A	764	687	4.02
18	A	669	602	6.97
19	A	586	528	1.09
20	A	327	294	1.35
21	A	3280	2952	33.07
22	A	1630	1467	12.30
23	A	1192	1073	2.37
24	A	1076	968	0.45
25	A	983	885	14.68
26	A	820	738	129.25
27	A	625	563	0.11
28	A	508	457	7.40
29	A	249	224	6.73
30	A	127	114	0.52

Atom	x (Å)	y (Å)	z (Å)
H1	-1.444	-2.287	0.000
C2	-0.715	-1.503	0.000
H3	-2.079	0.252	0.000
C4	-1.065	-0.095	0.000
C5	0.000	0.741	0.000
H6	1.137	-2.655	0.000
C7	0.618	-1.724	0.000
S8	1.533	-0.195	0.000
H9	-0.995	2.624	0.000
H10	0.525	2.632	0.876
H11	0.525	2.632	-0.876
C12	0.018	2.243	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0703	2.6170	2.2247	3.3547	2.6077	2.1376	3.6387	4.9318	5.3705	5.3705	4.7601
C2	1.0703		2.2225	1.4513	2.3554	2.1817	1.3514	2.6013	4.1370	4.4053	4.4053	3.8172
H3	2.6170	2.2225		1.0711	2.1357	4.3354	3.3431	3.6392	2.6084	3.6349	3.6349	2.8919
C4	2.2247	1.4513	1.0711		1.3541	3.3777	2.3426	2.6002	2.7200	3.2760	3.2760	2.5767
C5	3.3547	2.3554	2.1357	1.3541		3.5816	2.5412	1.7957	2.1299	2.1492	2.1492	1.5020
H6	2.6077	2.1817	4.3354	3.3777	3.5816		1.0664	2.4922	5.6938	5.3943	5.3943	5.0243
C7	2.1376	1.3514	3.3431	2.3426	2.5412	1.0664		1.7821	4.6377	4.4442	4.4442	4.0118
S8	3.6387	2.6013	3.6392	2.6002	1.7957	2.4922	1.7821		3.7861	3.1263	3.1263	2.8695
H9	4.9318	4.1370	2.6084	2.7200	2.1299	5.6938	4.6377	3.7861		1.7540	1.7540	1.0827
H10	5.3705	4.4053	3.6349	3.2760	2.1492	5.3943	4.4442	3.1263	1.7540		1.7520	1.0841
H11	5.3705	4.4053	3.6349	3.2760	2.1492	5.3943	4.4442	3.1263	1.7540	1.7520		1.0841
C12	4.7601	3.8172	2.8919	2.5767	1.5020	5.0243	4.0118	2.8695	1.0827	1.0841	1.0841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.123	H1	C2	C7	123.517
C2	C4	H3	122.841	C2	C4	C5	114.152
C2	C7	H6	128.553	C2	C7	S8	111.487
H3	C4	C5	123.007	C4	C2	C7	113.360
C4	C5	S8	110.491	C4	C5	C12	128.816
C5	S8	C7	90.511	C5	C12	H9	109.926
C5	C12	H10	111.396	C5	C12	H11	111.396
H6	C7	S8	119.960	S8	C5	C12	120.693
H9	C12	H10	108.095	H9	C12	H11	108.095
H10	C12	H11	107.807

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

using model chemistry: HF/LANL2DZ

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	0.227
2	C	-0.110
3	H	0.235
4	C	-0.254
5	C	-0.084
6	H	0.248
7	C	-0.497
8	S	0.233
9	H	0.193
10	H	0.200
11	H	0.200
12	C	-0.590

	x	y	z	Total
	-1.343	0.307	0.000	1.377
CHELPG
AIM
ESP

	x	y	z
x	10.740	0.206	0.000
y	0.206	10.978	0.000
z	0.000	0.000	4.217

<r²>	161.819
(<r²>)^1/2	12.721

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

using model chemistry: HF/LANL2DZ

States and conformations

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