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	hartrees
Energy at 0K	-592.445724
Energy at 298.15K	-592.451874
HF Energy	-592.445724
Nuclear repulsion energy	272.944804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3141	1.19
2	A'	3201	3099	8.14
3	A'	3183	3082	8.39
4	A'	3103	3004	14.29
5	A'	3023	2927	34.07
6	A'	1581	1531	1.95
7	A'	1505	1457	3.44
8	A'	1482	1435	11.09
9	A'	1420	1375	0.26
10	A'	1384	1340	0.89
11	A'	1264	1224	9.56
12	A'	1175	1138	8.15
13	A'	1100	1065	1.52
14	A'	1067	1033	3.94
15	A'	989	958	2.05
16	A'	856	829	11.74
17	A'	751	727	0.20
18	A'	668	647	1.51
19	A'	547	530	0.68
20	A'	295	285	0.72
21	A"	3073	2975	16.30
22	A"	1490	1443	6.98
23	A"	1059	1026	0.37
24	A"	910	881	0.20
25	A"	833	807	14.91
26	A"	705	683	64.55
27	A"	574	556	0.22
28	A"	475	460	4.59
29	A"	231	224	2.82
30	A"	91	88	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.390	-1.542	0.000
C2	-1.436	-1.032	0.000
H3	-2.138	1.074	0.000
C4	-1.297	0.392	0.000
C5	0.000	0.812	0.000
H6	-0.042	-2.734	0.000
C7	-0.237	-1.673	0.000
S8	1.080	-0.552	0.000
H9	-0.311	2.916	0.000
H10	1.137	2.417	0.882
H11	1.137	2.417	-0.882
C12	0.525	2.216	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0819	2.6278	2.2208	3.3544	2.6332	2.1575	3.6089	4.9191	5.3755	5.3755	4.7558
C2	1.0819		2.2194	1.4299	2.3367	2.1999	1.3599	2.5617	4.1051	4.3928	4.3928	3.7936
H3	2.6278	2.2194		1.0827	2.1541	4.3461	3.3402	3.6058	2.5947	3.6484	3.6484	2.8974
C4	2.2208	1.4299	1.0827		1.3638	3.3677	2.3206	2.5581	2.7106	3.2879	3.2879	2.5785
C5	3.3544	2.3367	2.1541	1.3638		3.5453	2.4953	1.7398	2.1276	2.1564	2.1564	1.4991
H6	2.6332	2.1999	4.3461	3.3677	3.5453		1.0787	2.4532	5.6562	5.3573	5.3573	4.9817
C7	2.1575	1.3599	3.3402	2.3206	2.4953	1.0787		1.7290	4.5894	4.4037	4.4037	3.9622
S8	3.6089	2.5617	3.6058	2.5581	1.7398	2.4532	1.7290		3.7372	3.0983	3.0983	2.8232
H9	4.9191	4.1051	2.5947	2.7106	2.1276	5.6562	4.5894	3.7372		1.7679	1.7679	1.0906
H10	5.3755	4.3928	3.6484	3.2879	2.1564	5.3573	4.4037	3.0983	1.7679		1.7645	1.0928
H11	5.3755	4.3928	3.6484	3.2879	2.1564	5.3573	4.4037	3.0983	1.7679	1.7645		1.0928
C12	4.7558	3.7936	2.8974	2.5785	1.4991	4.9817	3.9622	2.8232	1.0906	1.0928	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.700	H1	C2	C7	123.754
C2	C4	H3	123.497	C2	C4	C5	113.506
C2	C7	H6	128.507	C2	C7	S8	111.500
H3	C4	C5	122.996	C4	C2	C7	112.547
C4	C5	S8	110.444	C4	C5	C12	128.428
C5	S8	C7	92.003	C5	C12	H9	109.472
C5	C12	H10	111.647	C5	C12	H11	111.647
H6	C7	S8	119.993	S8	C5	C12	121.128
H9	C12	H10	108.133	H9	C12	H11	108.133
H10	C12	H11	107.677

All results from a given calculation for C₅H₆S (Thiophene, 2-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	0.100
2	C	-0.121
3	H	0.092
4	C	-0.127
5	C	-0.000
6	H	0.108
7	C	-0.143
8	S	0.045
9	H	0.080
10	H	0.088
11	H	0.088
12	C	-0.210

	x	y	z	Total
	-0.434	0.550	0.000	0.700
CHELPG
AIM
ESP

	x	y	z
x	12.253	0.512	0.000
y	0.512	13.039	0.000
z	0.000	0.000	6.333

<r²>	177.001
(<r²>)^1/2	13.304

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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