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	hartrees
Energy at 0K	-592.330668
Energy at 298.15K	-592.336848
Nuclear repulsion energy	269.136910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3139	1.06
2	A'	3257	3129	1.17
3	A'	3210	3084	6.21
4	A'	3127	3005	16.89
5	A'	3038	2919	33.98
6	A'	1612	1548	2.38
7	A'	1512	1452	9.27
8	A'	1472	1415	5.14
9	A'	1432	1376	0.82
10	A'	1417	1361	3.54
11	A'	1262	1213	3.92
12	A'	1187	1140	2.23
13	A'	1114	1071	3.26
14	A'	1017	977	8.45
15	A'	948	911	2.69
16	A'	861	827	16.37
17	A'	830	798	6.26
18	A'	663	637	0.68
19	A'	544	522	0.67
20	A'	320	308	0.84
21	A"	3092	2971	21.67
22	A"	1497	1439	5.23
23	A"	1065	1024	3.41
24	A"	893	858	0.01
25	A"	779	749	62.65
26	A"	687	660	3.00
27	A"	608	584	8.57
28	A"	458	440	0.10
29	A"	235	225	2.33
30	A"	115	111	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.217	0.791	0.000
C2	-1.256	0.288	0.000
C3	0.000	0.984	0.000
C4	1.056	0.113	0.000
H5	-1.902	-1.821	0.000
C6	-1.124	-1.071	0.000
S7	0.545	-1.547	0.000
H8	1.173	2.796	0.000
H9	-0.354	2.924	0.882
H10	-0.354	2.924	-0.882
C11	0.126	2.484	0.000
H12	2.111	0.351	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0850	2.2250	3.3426	2.6317	2.1594	3.6191	3.9384	2.9656	2.9656	2.8900	4.3503
C2	1.0850		1.4360	2.3187	2.2058	1.3651	2.5711	3.4919	2.9227	2.9227	2.5947	3.3676
C3	2.2250	1.4360		1.3694	3.3896	2.3425	2.5896	2.1586	2.1603	2.1603	1.5050	2.2042
C4	3.3426	2.3187	1.3694		3.5347	2.4810	1.7371	2.6857	3.2667	3.2667	2.5472	1.0814
H5	2.6317	2.2058	3.3896	3.5347		1.0810	2.4627	5.5479	5.0690	5.0690	4.7591	4.5636
C6	2.1594	1.3651	2.3425	2.4810	1.0810		1.7358	4.4981	4.1633	4.1633	3.7683	3.5340
S7	3.6191	2.5711	2.5896	1.7371	2.4627	1.7358		4.3885	4.6456	4.6456	4.0530	2.4609
H8	3.9384	3.4919	2.1586	2.6857	5.5479	4.4981	4.3885		1.7685	1.7685	1.0931	2.6187
H9	2.9656	2.9227	2.1603	3.2667	5.0690	4.1633	4.6456	1.7685		1.7633	1.0962	3.6713
H10	2.9656	2.9227	2.1603	3.2667	5.0690	4.1633	4.6456	1.7685	1.7633		1.0962	3.6713
C11	2.8900	2.5947	1.5050	2.5472	4.7591	3.7683	4.0530	1.0931	1.0962	1.0962		2.9140
H12	4.3503	3.3676	2.2042	1.0814	4.5636	3.5340	2.4609	2.6187	3.6713	3.6713	2.9140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.314	H1	C2	C6	123.207
C2	C3	C4	111.464	C2	C3	C11	123.815
C2	C6	H5	128.416	C2	C6	S7	111.463
C3	C2	C6	113.478	C3	C4	S7	112.405
C3	C4	H12	127.761	C3	C11	H8	111.383
C3	C11	H9	111.325	C3	C11	H10	111.325
C4	C3	C11	124.721	C4	S7	C6	91.189
H5	C6	S7	120.121	S7	C4	H12	119.834
H8	C11	H9	107.763	H8	C11	H10	107.763
H9	C11	H10	107.078

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

using model chemistry: B3LYP/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
1	H	0.089
2	C	-0.065
3	C	0.144
4	C	-0.338
5	H	0.127
6	C	-0.300
7	S	0.240
8	H	0.112
9	H	0.122
10	H	0.122
11	C	-0.373
12	H	0.120

	x	y	z
x	10.334	-0.437	0.000
y	-0.437	12.490	0.000
z	0.000	0.000	5.038

<r²>	188.277
(<r²>)^1/2	13.721

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

using model chemistry: B3LYP/6-31G**

States and conformations

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