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	hartrees
Energy at 0K	-589.324772
Energy at 298.15K	-589.331128
HF Energy	-589.324772
Nuclear repulsion energy	269.931235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3140	0.97
2	A'	3297	3125	1.01
3	A'	3269	3098	1.71
4	A'	3164	2999	9.98
5	A'	3083	2922	19.54
6	A'	1626	1541	3.31
7	A'	1561	1479	12.27
8	A'	1480	1403	9.23
9	A'	1473	1396	1.47
10	A'	1429	1355	9.04
11	A'	1310	1242	1.93
12	A'	1209	1146	2.61
13	A'	1154	1093	5.81
14	A'	1054	999	9.32
15	A'	971	920	3.02
16	A'	890	844	20.87
17	A'	857	812	8.99
18	A'	694	658	0.67
19	A'	565	536	0.52
20	A'	330	313	1.23
21	A"	3146	2982	13.55
22	A"	1559	1478	9.98
23	A"	1116	1058	11.27
24	A"	962	912	1.34
25	A"	831	788	81.75
26	A"	752	712	21.01
27	A"	627	595	16.34
28	A"	482	457	0.00
29	A"	239	227	4.65
30	A"	108	102	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.215	0.782	0.000
C2	-1.256	0.283	0.000
C3	0.000	0.978	0.000
C4	1.057	0.110	0.000
H5	-1.898	-1.819	0.000
C6	-1.117	-1.075	0.000
S7	0.543	-1.535	0.000
H8	1.176	2.783	0.000
H9	-0.355	2.907	0.886
H10	-0.355	2.907	-0.886
C11	0.126	2.478	0.000
H12	2.106	0.360	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0809	2.2237	3.3399	2.6199	2.1568	3.6025	3.9376	2.9601	2.9601	2.8910	4.3413
C2	1.0809		1.4362	2.3194	2.1969	1.3643	2.5581	3.4886	2.9132	2.9132	2.5946	3.3631
C3	2.2237	1.4362		1.3676	3.3799	2.3373	2.5716	2.1543	2.1524	2.1524	1.5054	2.1945
C4	3.3399	2.3194	1.3676		3.5279	2.4757	1.7234	2.6761	3.2563	3.2563	2.5448	1.0787
H5	2.6199	2.1969	3.3799	3.5279		1.0781	2.4573	5.5340	5.0497	5.0497	4.7496	4.5581
C6	2.1568	1.3643	2.3373	2.4757	1.0781		1.7234	4.4881	4.1499	4.1499	3.7642	3.5282
S7	3.6025	2.5581	2.5716	1.7234	2.4573	1.7234		4.3648	4.6183	4.6183	4.0354	2.4568
H8	3.9376	3.4886	2.1543	2.6761	5.5340	4.4881	4.3648		1.7735	1.7735	1.0935	2.5950
H9	2.9601	2.9132	2.1524	3.2563	5.0497	4.1499	4.6183	1.7735		1.7729	1.0959	3.6506
H10	2.9601	2.9132	2.1524	3.2563	5.0497	4.1499	4.6183	1.7735	1.7729		1.0959	3.6506
C11	2.8910	2.5946	1.5054	2.5448	4.7496	3.7642	4.0354	1.0935	1.0959	1.0959		2.8992
H12	4.3413	3.3631	2.1945	1.0787	4.5581	3.5282	2.4568	2.5950	3.6506	3.6506	2.8992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.512	H1	C2	C6	123.365
C2	C3	C4	111.610	C2	C3	C11	123.767
C2	C6	H5	127.791	C2	C6	S7	111.355
C3	C2	C6	113.123	C3	C4	S7	112.090
C3	C4	H12	127.144	C3	C11	H8	110.986
C3	C11	H9	110.686	C3	C11	H10	110.686
C4	C3	C11	124.623	C4	S7	C6	91.822
H5	C6	S7	120.854	S7	C4	H12	120.766
H8	C11	H9	108.199	H8	C11	H10	108.199
H9	C11	H10	107.976

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

using model chemistry: wB97X-D/3-21G*

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	0.223
2	C	-0.213
3	C	0.008
4	C	-0.471
5	H	0.249
6	C	-0.466
7	S	0.406
8	H	0.221
9	H	0.230
10	H	0.230
11	C	-0.660
12	H	0.243

	x	y	z	Total
	-0.354	0.913	0.000	0.979
CHELPG
AIM
ESP

	x	y	z
x	9.591	-0.479	0.000
y	-0.479	11.538	0.000
z	0.000	0.000	4.189

<r²>	187.288
(<r²>)^1/2	13.685

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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