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	hartrees
Energy at 0K	-590.277924
Energy at 298.15K	-590.283977
Nuclear repulsion energy	274.771116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3148	1.65
2	A	3143	3108	1.07
3	A	3124	3090	3.29
4	A	3057	3023	4.43
5	A	2965	2932	20.68
6	A	1569	1551	5.02
7	A	1486	1470	6.64
8	A	1417	1401	8.58
9	A	1357	1343	1.70
10	A	1340	1325	2.04
11	A	1210	1196	10.39
12	A	1186	1173	8.66
13	A	1055	1043	5.40
14	A	1038	1026	3.80
15	A	953	942	2.39
16	A	857	848	11.61
17	A	753	745	0.04
18	A	681	674	0.67
19	A	550	544	0.69
20	A	292	289	0.75
21	A	3025	2992	4.72
22	A	1398	1382	11.36
23	A	1008	997	1.92
24	A	875	866	0.17
25	A	795	786	13.54
26	A	671	664	69.90
27	A	574	568	0.38
28	A	477	472	6.23
29	A	229	227	3.30
30	A	78	77	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.370	-1.562	0.000
C2	-1.418	-1.031	0.000
H3	-2.139	1.063	0.000
C4	-1.294	0.372	0.000
C5	0.000	0.808	0.000
H6	-0.001	-2.729	0.000
C7	-0.212	-1.663	0.000
S8	1.071	-0.536	0.000
H9	-0.342	2.895	0.000
H10	1.119	2.414	0.885
H11	1.119	2.414	-0.885
C12	0.503	2.194	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0897	2.6345	2.2131	3.3512	2.6402	2.1604	3.5904	4.8962	5.3630	5.3630	4.7286
C2	1.0897		2.2145	1.4090	2.3223	2.2107	1.3613	2.5377	4.0710	4.3692	4.3692	3.7542
H3	2.6345	2.2145		1.0910	2.1537	4.3521	3.3376	3.5856	2.5659	3.6361	3.6361	2.8739
C4	2.2131	1.4090	1.0910		1.3652	3.3594	2.3046	2.5332	2.6962	3.2824	3.2824	2.5590
C5	3.3512	2.3223	2.1537	1.3652		3.5364	2.4795	1.7183	2.1150	2.1485	2.1485	1.4747
H6	2.6402	2.2107	4.3521	3.3594	3.5364		1.0866	2.4408	5.6339	5.3373	5.3373	4.9484
C7	2.1604	1.3613	3.3376	2.3046	2.4795	1.0866		1.7073	4.5594	4.3788	4.3788	3.9223
S8	3.5904	2.5377	3.5856	2.5332	1.7183	2.4408	1.7073		3.7106	3.0805	3.0805	2.7884
H9	4.8962	4.0710	2.5659	2.6962	2.1150	5.6339	4.5594	3.7106		1.7749	1.7749	1.0984
H10	5.3630	4.3692	3.6361	3.2824	2.1485	5.3373	4.3788	3.0805	1.7749		1.7708	1.1006
H11	5.3630	4.3692	3.6361	3.2824	2.1485	5.3373	4.3788	3.0805	1.7749	1.7708		1.1006
C12	4.7286	3.7542	2.8739	2.5590	1.4747	4.9484	3.9223	2.7884	1.0984	1.1006	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.176	H1	C2	C7	123.249
C2	C4	H3	124.211	C2	C4	C5	113.659
C2	C7	H6	128.788	C2	C7	S8	111.082
H3	C4	C5	122.131	C4	C2	C7	112.575
C4	C5	S8	109.947	C4	C5	C12	128.562
C5	S8	C7	92.738	C5	C12	H9	109.703
C5	C12	H10	112.264	C5	C12	H11	112.264
H6	C7	S8	120.130	S8	C5	C12	121.492
H9	C12	H10	107.636	H9	C12	H11	107.636
H10	C12	H11	107.117

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

using model chemistry: LSDA/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	0.123
2	C	-0.144
3	H	0.116
4	C	-0.153
5	C	-0.026
6	H	0.132
7	C	-0.208
8	S	0.126
9	H	0.117
10	H	0.129
11	H	0.129
12	C	-0.340

	x	y	z	Total
	-0.296	0.583	0.000	0.654
CHELPG
AIM
ESP

	x	y	z
x	12.402	0.547	0.000
y	0.547	13.343	0.000
z	0.000	0.000	6.415

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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