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	hartrees
Energy at 0K	-590.183933
Energy at 298.15K	-590.190014
Nuclear repulsion energy	271.782197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3149	1.36
2	A'	3187	3136	1.48
3	A'	3146	3095	1.40
4	A'	3077	3027	6.24
5	A'	2975	2928	20.60
6	A'	1575	1550	5.94
7	A'	1466	1443	7.67
8	A'	1424	1401	2.19
9	A'	1395	1373	8.79
10	A'	1336	1315	0.53
11	A'	1208	1188	3.54
12	A'	1140	1122	2.74
13	A'	1056	1040	3.89
14	A'	969	953	12.92
15	A'	934	919	0.65
16	A'	878	864	11.34
17	A'	850	837	5.45
18	A'	662	651	0.18
19	A'	545	536	0.06
20	A'	307	302	0.76
21	A"	3042	2993	6.79
22	A"	1405	1383	7.55
23	A"	1010	993	5.51
24	A"	857	843	0.35
25	A"	753	741	54.75
26	A"	665	655	2.64
27	A"	604	594	9.76
28	A"	466	459	0.14
29	A"	232	229	2.64
30	A"	99	97	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.207	0.806	0.000
C2	-1.242	0.294	0.000
C3	0.000	0.976	0.000
C4	1.050	0.098	0.000
H5	-1.892	-1.824	0.000
C6	-1.113	-1.065	0.000
S7	0.529	-1.526	0.000
H8	1.196	2.759	0.000
H9	-0.340	2.905	0.885
H10	-0.340	2.905	-0.885
C11	0.139	2.452	0.000
H12	2.114	0.331	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0926	2.2139	3.3339	2.6490	2.1673	3.5951	3.9243	2.9452	2.9452	2.8664	4.3479
C2	1.0926		1.4172	2.3011	2.2154	1.3645	2.5393	3.4677	2.9009	2.9009	2.5627	3.3570
C3	2.2139	1.4172		1.3691	3.3795	2.3241	2.5568	2.1473	2.1497	2.1497	1.4830	2.2106
C4	3.3339	2.3011	1.3691		3.5147	2.4556	1.7050	2.6653	3.2556	3.2556	2.5248	1.0894
H5	2.6490	2.2154	3.3795	3.5147		1.0885	2.4397	5.5268	5.0553	5.0553	4.7344	4.5496
C6	2.1673	1.3645	2.3241	2.4556	1.0885		1.7053	4.4667	4.1396	4.1396	3.7330	3.5160
S7	3.5951	2.5393	2.5568	1.7050	2.4397	1.7053		4.3363	4.6011	4.6011	3.9971	2.4414
H8	3.9243	3.4677	2.1473	2.6653	5.5268	4.4667	4.3363		1.7796	1.7796	1.1009	2.5958
H9	2.9452	2.9009	2.1497	3.2556	5.0553	4.1396	4.6011	1.7796		1.7706	1.1039	3.6655
H10	2.9452	2.9009	2.1497	3.2556	5.0553	4.1396	4.6011	1.7796	1.7706		1.1039	3.6655
C11	2.8664	2.5627	1.4830	2.5248	4.7344	3.7330	3.9971	1.1009	1.1039	1.1039		2.8987
H12	4.3479	3.3570	2.2106	1.0894	4.5496	3.5160	2.4414	2.5958	3.6655	3.6655	2.8987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.273	H1	C2	C6	123.406
C2	C3	C4	111.335	C2	C3	C11	124.148
C2	C6	H5	128.809	C2	C6	S7	111.136
C3	C2	C6	113.320	C3	C4	S7	112.093
C3	C4	H12	127.738	C3	C11	H8	111.554
C3	C11	H9	111.558	C3	C11	H10	111.558
C4	C3	C11	124.517	C4	S7	C6	92.116
H5	C6	S7	120.055	S7	C4	H12	120.169
H8	C11	H9	107.639	H8	C11	H10	107.639
H9	C11	H10	106.642

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)

using model chemistry: LSDA/6-31G(2df,p)

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	0.130
2	C	-0.193
3	C	0.345
4	C	-0.258
5	H	0.156
6	C	-0.165
7	S	-0.040
8	H	0.157
9	H	0.167
10	H	0.167
11	C	-0.614
12	H	0.148

	x	y	z	Total
	-0.323	0.903	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	10.727	-0.374	0.000
y	-0.374	13.128	0.000
z	0.000	0.000	5.730

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H6S (Thiophene, 3-methyl-)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)