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	hartrees
Energy at 0K	-590.339513
Energy at 298.15K	-590.346100
Nuclear repulsion energy	270.995001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3089	2.61
2	A'	3412	3080	2.29
3	A'	3369	3041	8.06
4	A'	3267	2949	25.45
5	A'	3182	2872	40.56
6	A'	1779	1605	2.57
7	A'	1630	1471	14.72
8	A'	1611	1454	6.04
9	A'	1554	1403	1.08
10	A'	1525	1377	5.93
11	A'	1374	1240	3.73
12	A'	1279	1154	1.69
13	A'	1206	1089	2.65
14	A'	1098	991	6.57
15	A'	1008	910	3.25
16	A'	924	834	12.41
17	A'	889	803	21.17
18	A'	708	639	1.37
19	A'	579	523	1.75
20	A'	341	308	0.94
21	A"	3237	2922	32.57
22	A"	1611	1454	4.84
23	A"	1164	1050	2.62
24	A"	1037	936	0.64
25	A"	889	802	68.10
26	A"	804	726	13.11
27	A"	657	593	10.56
28	A"	488	440	0.11
29	A"	252	227	2.33
30	A"	139	125	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.212	0.750	0.000
C2	-1.255	0.261	0.000
C3	0.000	0.974	0.000
C4	1.046	0.127	0.000
H5	-1.874	-1.819	0.000
C6	-1.105	-1.074	0.000
S7	0.559	-1.531	0.000
H8	1.131	2.800	0.000
H9	-0.387	2.896	0.876
H10	-0.387	2.896	-0.876
C11	0.097	2.475	0.000
H12	2.088	0.382	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0749	2.2234	3.3175	2.5915	2.1336	3.5886	3.9214	2.9500	2.9500	2.8824	4.3154
C2	1.0749		1.4432	2.3052	2.1706	1.3432	2.5493	3.4838	2.9092	2.9092	2.5940	3.3446
C3	2.2234	1.4432		1.3461	3.3637	2.3267	2.5661	2.1476	2.1476	2.1476	1.5039	2.1700
C4	3.3175	2.3052	1.3461		3.5097	2.4638	1.7282	2.6736	3.2388	3.2388	2.5321	1.0717
H5	2.5915	2.1706	3.3637	3.5097		1.0713	2.4496	5.5104	5.0213	5.0213	4.7249	4.5319
C6	2.1336	1.3432	2.3267	2.4638	1.0713		1.7249	4.4723	4.1282	4.1282	3.7465	3.5084
S7	3.5886	2.5493	2.5661	1.7282	2.4496	1.7249		4.3679	4.6107	4.6107	4.0318	2.4484
H8	3.9214	3.4838	2.1476	2.6736	5.5104	4.4723	4.3679		1.7556	1.7556	1.0836	2.6003
H9	2.9500	2.9092	2.1476	3.2388	5.0213	4.1282	4.6107	1.7556		1.7520	1.0862	3.6353
H10	2.9500	2.9092	2.1476	3.2388	5.0213	4.1282	4.6107	1.7556	1.7520		1.0862	3.6353
C11	2.8824	2.5940	1.5039	2.5321	4.7249	3.7465	4.0318	1.0836	1.0862	1.0862		2.8883
H12	4.3154	3.3446	2.1700	1.0717	4.5319	3.5084	2.4484	2.6003	3.6353	3.6353	2.8883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.340	H1	C2	C6	123.475
C2	C3	C4	111.422	C2	C3	C11	123.313
C2	C6	H5	127.691	C2	C6	S7	111.776
C3	C2	C6	113.185	C3	C4	S7	112.578
C3	C4	H12	127.295	C3	C11	H8	111.158
C3	C11	H9	110.994	C3	C11	H10	110.994
C4	C3	C11	125.265	C4	S7	C6	91.038
H5	C6	S7	120.532	S7	C4	H12	120.127
H8	C11	H9	108.022	H8	C11	H10	108.022
H9	C11	H10	107.501

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

using model chemistry: HF/6-31G**

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	CHELPG
1	H	0.152	0.126
2	C	-0.114	-0.181
3	C	0.029	0.222
4	C	-0.384	-0.346
5	H	0.179	0.193
6	C	-0.354	-0.197
7	S	0.274	-0.019
8	H	0.125	0.048
9	H	0.130	0.068
10	H	0.130	0.068
11	C	-0.339	-0.210
12	H	0.173	0.229

	x	y	z	Total
	-0.545	1.111	0.000	1.238
CHELPG
AIM
ESP

	x	y	z
x	9.807	-0.639	0.000
y	-0.639	11.783	0.000
z	0.000	0.000	4.996

<r²>	186.594
(<r²>)^1/2	13.660

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

using model chemistry: HF/6-31G**

States and conformations

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