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	hartrees
Energy at 0K	-592.244170
Energy at 298.15K	-592.250393
Nuclear repulsion energy	269.397314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3147	0.60
2	A'	3252	3137	0.72
3	A'	3212	3098	4.32
4	A'	3137	3026	14.57
5	A'	3037	2929	33.60
6	A'	1603	1546	4.02
7	A'	1484	1431	13.13
8	A'	1458	1406	1.58
9	A'	1418	1367	5.75
10	A'	1387	1338	0.08
11	A'	1245	1201	3.22
12	A'	1174	1132	2.40
13	A'	1091	1052	3.39
14	A'	1001	966	8.32
15	A'	947	913	2.13
16	A'	873	842	15.09
17	A'	843	813	6.64
18	A'	666	642	0.28
19	A'	546	527	0.27
20	A'	323	312	0.90
21	A"	3102	2992	15.05
22	A"	1455	1404	6.71
23	A"	1042	1006	1.70
24	A"	883	851	0.25
25	A"	767	740	73.07
26	A"	684	659	4.66
27	A"	607	585	13.85
28	A"	462	445	0.00
29	A"	235	227	3.31
30	A"	121	117	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.221	0.794	0.000
C2	-1.254	0.291	0.000
C3	0.000	0.985	0.000
C4	1.056	0.109	0.000
H5	-1.902	-1.827	0.000
C6	-1.121	-1.071	0.000
S7	0.541	-1.544	0.000
H8	1.182	2.789	0.000
H9	-0.352	2.920	0.886
H10	-0.352	2.920	-0.886
C11	0.129	2.480	0.000
H12	2.118	0.342	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0900	2.2293	3.3481	2.6402	2.1647	3.6189	3.9448	2.9662	2.9662	2.8930	4.3626
C2	1.0900		1.4329	2.3172	2.2154	1.3687	2.5674	3.4885	2.9167	2.9167	2.5893	3.3721
C3	2.2293	1.4329		1.3727	3.3950	2.3420	2.5867	2.1564	2.1568	2.1568	1.5006	2.2137
C4	3.3481	2.3172	1.3727		3.5351	2.4765	1.7310	2.6832	3.2670	3.2670	2.5464	1.0871
H5	2.6402	2.2154	3.3950	3.5351		1.0868	2.4595	5.5513	5.0716	5.0716	4.7623	4.5676
C6	2.1647	1.3687	2.3420	2.4765	1.0868		1.7288	4.4947	4.1597	4.1597	3.7650	3.5340
S7	3.6189	2.5674	2.5867	1.7310	2.4595	1.7288		4.3800	4.6381	4.6381	4.0454	2.4580
H8	3.9448	3.4885	2.1564	2.6832	5.5513	4.4947	4.3800		1.7765	1.7765	1.0969	2.6200
H9	2.9662	2.9167	2.1568	3.2670	5.0716	4.1597	4.6381	1.7765		1.7715	1.1000	3.6790
H10	2.9662	2.9167	2.1568	3.2670	5.0716	4.1597	4.6381	1.7765	1.7715		1.1000	3.6790
C11	2.8930	2.5893	1.5006	2.5464	4.7623	3.7650	4.0454	1.0969	1.1000	1.1000		2.9204
H12	4.3626	3.3721	2.2137	1.0871	4.5676	3.5340	2.4580	2.6200	3.6790	3.6790	2.9204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.597	H1	C2	C6	122.991
C2	C3	C4	111.344	C2	C3	C11	123.911
C2	C6	H5	128.548	C2	C6	S7	111.438
C3	C2	C6	113.412	C3	C4	S7	112.389
C3	C4	H12	127.924	C3	C11	H8	111.281
C3	C11	H9	111.130	C3	C11	H10	111.130
C4	C3	C11	124.745	C4	S7	C6	91.417
H5	C6	S7	120.014	S7	C4	H12	119.687
H8	C11	H9	107.930	H8	C11	H10	107.930
H9	C11	H10	107.267

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.609
2	C	0.853
3	C	0.410
4	C	0.271
5	H	-0.498
6	C	-0.137
7	S	0.262
8	H	-0.247
9	H	-0.020
10	H	-0.020
11	C	0.407
12	H	-0.672

	x	y	z	Total
	-0.320	0.944	0.000	0.997
CHELPG
AIM
ESP

	x	y	z
x	12.058	-0.382	0.000
y	-0.382	14.516	0.000
z	0.000	0.000	7.908

<r²>	188.253
(<r²>)^1/2	13.721

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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