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	hartrees
Energy at 0K	-590.224769
Energy at 298.15K	-590.231295
Nuclear repulsion energy	269.700494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3134	4.72
2	A	3430	3088	9.83
3	A	3412	3072	13.55
4	A	3299	2970	26.71
5	A	3203	2884	47.60
6	A	1760	1585	5.32
7	A	1664	1498	11.54
8	A	1641	1477	18.59
9	A	1577	1420	1.93
10	A	1485	1337	0.37
11	A	1389	1251	25.21
12	A	1270	1144	17.37
13	A	1216	1095	2.15
14	A	1142	1028	2.04
15	A	1083	975	2.84
16	A	900	810	13.48
17	A	755	680	4.64
18	A	665	599	6.99
19	A	585	527	1.14
20	A	326	294	1.31
21	A	3278	2951	31.49
22	A	1631	1469	12.75
23	A	1193	1074	2.30
24	A	1076	969	0.43
25	A	984	886	14.50
26	A	819	738	126.01
27	A	625	563	0.06
28	A	508	457	7.01
29	A	249	224	6.44
30	A	128	116	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	-2.423	-1.486	0.000
C2	-1.464	-1.012	0.000
H3	-2.117	1.111	0.000
C4	-1.292	0.428	0.000
C5	0.000	0.832	0.000
H6	-0.140	-2.746	0.000
C7	-0.296	-1.691	0.000
S8	1.101	-0.585	0.000
H9	-0.259	2.946	0.000
H10	1.163	2.412	0.876
H11	1.163	2.412	-0.876
C12	0.551	2.228	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0703	2.6157	2.2241	3.3535	2.6076	2.1373	3.6380	4.9323	5.3689	5.3689	4.7590
C2	1.0703		2.2218	1.4508	2.3542	2.1812	1.3509	2.6003	4.1373	4.4035	4.4035	3.8160
H3	2.6157	2.2218		1.0712	2.1358	4.3345	3.3423	3.6381	2.6110	3.6359	3.6359	2.8930
C4	2.2241	1.4508	1.0712		1.3536	3.3769	2.3419	2.5989	2.7210	3.2755	3.2755	2.5764
C5	3.3535	2.3542	2.1358	1.3536		3.5802	2.5399	1.7941	2.1302	2.1487	2.1487	1.5016
H6	2.6076	2.1812	4.3345	3.3769	3.5802		1.0663	2.4921	5.6931	5.3913	5.3913	5.0221
C7	2.1373	1.3509	3.3423	2.3419	2.5399	1.0663		1.7818	4.6370	4.4415	4.4415	4.0098
S8	3.6380	2.6003	3.6381	2.5989	1.7941	2.4921	1.7818		3.7839	3.1225	3.1225	2.8665
H9	4.9323	4.1373	2.6110	2.7210	2.1302	5.6931	4.6370	3.7839		1.7541	1.7541	1.0827
H10	5.3689	4.4035	3.6359	3.2755	2.1487	5.3913	4.4415	3.1225	1.7541		1.7520	1.0842
H11	5.3689	4.4035	3.6359	3.2755	2.1487	5.3913	4.4415	3.1225	1.7541	1.7520		1.0842
C12	4.7590	3.8160	2.8930	2.5764	1.5016	5.0221	4.0098	2.8665	1.0827	1.0842	1.0842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.095	H1	C2	C7	123.539
C2	C4	H3	122.810	C2	C4	C5	114.126
C2	C7	H6	128.560	C2	C7	S8	111.467
H3	C4	C5	123.064	C4	C2	C7	113.366
C4	C5	S8	110.531	C4	C5	C12	128.865
C5	S8	C7	90.511	C5	C12	H9	109.975
C5	C12	H10	111.371	C5	C12	H11	111.371
H6	C7	S8	119.974	S8	C5	C12	120.604
H9	C12	H10	108.099	H9	C12	H11	108.099
H10	C12	H11	107.800

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

using model chemistry: HF/SDD

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	0.226
2	C	-0.102
3	H	0.237
4	C	-0.256
5	C	-0.044
6	H	0.249
7	C	-0.483
8	S	0.187
9	H	0.197
10	H	0.203
11	H	0.203
12	C	-0.617

	x	y	z	Total
	-1.058	0.748	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	10.795	0.267	0.000
y	0.267	10.805	0.000
z	0.000	0.000	4.442

<r²>	181.234
(<r²>)^1/2	13.462

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

using model chemistry: HF/SDD

States and conformations

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