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	hartrees
Energy at 0K	-592.432389
Energy at 298.15K	-592.438616
HF Energy	-592.432389
Nuclear repulsion energy	270.277819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3139	0.55
2	A'	3234	3129	0.76
3	A'	3190	3086	4.67
4	A'	3102	3001	15.98
5	A'	3023	2925	33.68
6	A'	1587	1536	3.83
7	A'	1497	1448	11.36
8	A'	1443	1396	3.24
9	A'	1419	1373	1.43
10	A'	1406	1360	3.06
11	A'	1259	1218	3.21
12	A'	1177	1139	2.21
13	A'	1105	1069	3.31
14	A'	1012	979	7.25
15	A'	947	916	2.21
16	A'	860	832	15.66
17	A'	830	803	5.95
18	A'	665	644	0.34
19	A'	545	527	0.26
20	A'	322	311	0.85
21	A"	3067	2967	16.28
22	A"	1485	1437	6.23
23	A"	1064	1030	1.41
24	A"	907	878	0.16
25	A"	782	757	70.77
26	A"	696	674	5.43
27	A"	612	592	13.57
28	A"	466	451	0.00
29	A"	234	226	3.23
30	A"	110	107	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.212	0.780	0.000
C2	-1.253	0.280	0.000
C3	0.000	0.981	0.000
C4	1.052	0.116	0.000
H5	-1.887	-1.820	0.000
C6	-1.113	-1.071	0.000
S7	0.550	-1.541	0.000
H8	1.153	2.798	0.000
H9	-0.372	2.909	0.879
H10	-0.372	2.909	-0.879
C11	0.111	2.479	0.000
H12	2.102	0.358	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0809	2.2206	3.3302	2.6207	2.1529	3.6079	3.9226	2.9472	2.9472	2.8776	4.3341
C2	1.0809		1.4360	2.3109	2.1938	1.3586	2.5633	3.4822	2.9083	2.9083	2.5879	3.3562
C3	2.2206	1.4360		1.3617	3.3774	2.3345	2.5815	2.1514	2.1511	2.1511	1.5021	2.1924
C4	3.3302	2.3109	1.3617		3.5192	2.4688	1.7315	2.6834	3.2555	3.2555	2.5432	1.0777
H5	2.6207	2.1938	3.3774	3.5192		1.0771	2.4531	5.5283	5.0427	5.0427	4.7409	4.5447
C6	2.1529	1.3586	2.3345	2.4688	1.0771		1.7283	4.4832	4.1424	4.1424	3.7553	3.5181
S7	3.6079	2.5633	2.5815	1.7315	2.4531	1.7283		4.3803	4.6286	4.6286	4.0441	2.4524
H8	3.9226	3.4822	2.1514	2.6834	5.5283	4.4832	4.3803		1.7638	1.7638	1.0890	2.6179
H9	2.9472	2.9083	2.1511	3.2555	5.0427	4.1424	4.6286	1.7638		1.7590	1.0916	3.6607
H10	2.9472	2.9083	2.1511	3.2555	5.0427	4.1424	4.6286	1.7638	1.7590		1.0916	3.6607
C11	2.8776	2.5879	1.5021	2.5432	4.7409	3.7553	4.0441	1.0890	1.0916	1.0916		2.9090
H12	4.3341	3.3562	2.1924	1.0777	4.5447	3.5181	2.4524	2.6179	3.6607	3.6607	2.9090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.222	H1	C2	C6	123.500
C2	C3	C4	111.353	C2	C3	C11	123.460
C2	C6	H5	128.127	C2	C6	S7	111.718
C3	C2	C6	113.278	C3	C4	S7	112.599
C3	C4	H12	127.603	C3	C11	H8	111.254
C3	C11	H9	111.074	C3	C11	H10	111.074
C4	C3	C11	125.186	C4	S7	C6	91.053
H5	C6	S7	120.155	S7	C4	H12	119.799
H8	C11	H9	107.963	H8	C11	H10	107.963
H9	C11	H10	107.347

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

using model chemistry: B3LYPultrafine/aug-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	0.384
2	C	-0.768
3	C	0.960
4	C	-0.743
5	H	0.368
6	C	-0.403
7	S	0.046
8	H	0.184
9	H	0.202
10	H	0.202
11	C	-0.758
12	H	0.327

	x	y	z	Total
	-0.306	0.903	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	12.114	-0.405	0.000
y	-0.405	14.586	0.000
z	0.000	0.000	7.996

<r²>	187.572
(<r²>)^1/2	13.696

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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