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	hartrees
Energy at 0K	-585.413839
Energy at 298.15K	-585.419562
Nuclear repulsion energy	266.710429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3142	5.43
2	A	3375	3123	5.88
3	A	3365	3113	0.63
4	A	3362	3110	1.26
5	A	3189	2951	6.00
6	A	1655	1531	2.39
7	A	1625	1504	2.34
8	A	1532	1417	11.62
9	A	1523	1410	3.09
10	A	1447	1339	0.40
11	A	1304	1206	7.66
12	A	1227	1136	8.20
13	A	1141	1056	0.35
14	A	1087	1006	1.05
15	A	1037	959	1.42
16	A	899	832	4.24
17	A	776	718	0.14
18	A	704	651	0.34
19	A	561	519	0.80
20	A	299	277	0.45
21	A	3326	3077	2.56
22	A	1626	1504	4.71
23	A	1109	1026	2.38
24	A	912	843	0.13
25	A	843	780	3.56
26	A	719	665	23.63
27	A	572	529	0.17
28	A	458	424	3.01
29	A	227	210	0.76
30	A	98	91	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-2.452	-1.556	0.000
C2	-1.476	-1.042	0.000
H3	-2.182	1.109	0.000
C4	-1.329	0.409	0.000
C5	0.000	0.821	0.000
H6	-0.074	-2.784	0.000
C7	-0.255	-1.698	0.000
S8	1.111	-0.574	0.000
H9	-0.303	2.978	0.000
H10	1.168	2.465	0.897
H11	1.168	2.465	-0.897
C12	0.542	2.262	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.1035	2.6786	2.2635	3.4158	2.6766	2.2023	3.6966	5.0182	5.4847	5.4847	4.8524
C2	1.1035		2.2637	1.4583	2.3773	2.2358	1.3860	2.6292	4.1881	4.4828	4.4828	3.8716
H3	2.6786	2.2637		1.1035	2.2009	4.4265	3.4042	3.6982	2.6506	3.7237	3.7237	2.9584
C4	2.2635	1.4583	1.1035		1.3916	3.4302	2.3643	2.6306	2.7668	3.3567	3.3567	2.6336
C5	3.4158	2.3773	2.2009	1.3916		3.6058	2.5317	1.7838	2.1782	2.2068	2.2068	1.5390
H6	2.6766	2.2358	4.4265	3.4302	3.6058		1.1011	2.5073	5.7666	5.4676	5.4676	5.0828
C7	2.2023	1.3860	3.4042	2.3643	2.5317	1.1011		1.7685	4.6761	4.4894	4.4894	4.0386
S8	3.6966	2.6292	3.6982	2.6306	1.7838	2.5073	1.7685		3.8237	3.1692	3.1692	2.8922
H9	5.0182	4.1881	2.6506	2.7668	2.1782	5.7666	4.6761	3.8237		1.7980	1.7980	1.1086
H10	5.4847	4.4828	3.7237	3.3567	2.2068	5.4676	4.4894	3.1692	1.7980		1.7941	1.1123
H11	5.4847	4.4828	3.7237	3.3567	2.2068	5.4676	4.4894	3.1692	1.7980	1.7941		1.1123
C12	4.8524	3.8716	2.9584	2.6336	1.5390	5.0828	4.0386	2.8922	1.1086	1.1123	1.1123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.553	H1	C2	C7	124.019
C2	C4	H3	123.583	C2	C4	C5	113.041
C2	C7	H6	127.667	C2	C7	S8	112.348
H3	C4	C5	123.376	C4	C2	C7	112.428
C4	C5	S8	111.277	C4	C5	C12	127.889
C5	S8	C7	90.906	C5	C12	H9	109.644
C5	C12	H10	111.668	C5	C12	H11	111.668
H6	C7	S8	119.985	S8	C5	C12	120.834
H9	C12	H10	108.107	H9	C12	H11	108.107
H10	C12	H11	107.508

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

using model chemistry: BLYP/STO-3G

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	0.073
2	C	-0.105
3	H	0.070
4	C	-0.109
5	C	-0.108
6	H	0.078
7	C	-0.195
8	S	0.273
9	H	0.084
10	H	0.079
11	H	0.079
12	C	-0.220

	x	y	z	Total
	0.705	0.263	0.000	0.753
CHELPG
AIM
ESP

	x	y	z
x	6.715	0.427	0.000
y	0.427	7.660	0.000
z	0.000	0.000	1.732

<r²>	182.034
(<r²>)^1/2	13.492

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

using model chemistry: BLYP/STO-3G

States and conformations

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