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	hartrees
Energy at 0K	-589.288977
Energy at 298.15K	-589.295168
Nuclear repulsion energy	265.313336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3182	0.81
2	A'	3290	3174	0.64
3	A'	3225	3112	2.76
4	A'	3129	3019	12.49
5	A'	3048	2941	22.91
6	A'	1618	1561	1.38
7	A'	1554	1500	10.75
8	A'	1490	1438	12.03
9	A'	1464	1413	0.50
10	A'	1389	1341	5.18
11	A'	1276	1231	5.58
12	A'	1173	1131	3.02
13	A'	1139	1099	2.37
14	A'	1049	1012	8.85
15	A'	947	914	1.82
16	A'	802	774	23.46
17	A'	763	736	1.57
18	A'	640	617	2.81
19	A'	532	513	1.98
20	A'	321	310	1.09
21	A"	3095	2986	17.51
22	A"	1555	1501	7.92
23	A"	1105	1066	9.46
24	A"	940	907	1.09
25	A"	811	782	83.41
26	A"	731	706	16.36
27	A"	614	592	14.99
28	A"	444	429	0.12
29	A"	232	224	3.23
30	A"	121	117	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.803	0.000
C2	-1.266	0.289	0.000
C3	0.000	0.994	0.000
C4	1.070	0.155	0.000
H5	-1.935	-1.806	0.000
C6	-1.155	-1.063	0.000
S7	0.576	-1.584	0.000
H8	1.140	2.828	0.000
H9	-0.394	2.922	0.887
H10	-0.394	2.922	-0.887
C11	0.096	2.503	0.000
H12	2.117	0.410	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0823	2.2262	3.3516	2.6237	2.1471	3.6745	3.9217	2.9334	2.9334	2.8715	4.3529
C2	1.0823		1.4487	2.3399	2.1988	1.3561	2.6264	3.4980	2.9122	2.9122	2.5993	3.3849
C3	2.2262	1.4487		1.3598	3.4030	2.3588	2.6414	2.1598	2.1590	2.1590	1.5122	2.1960
C4	3.3516	2.3399	1.3598		3.5884	2.5371	1.8083	2.6737	3.2541	3.2541	2.5418	1.0773
H5	2.6237	2.1988	3.4030	3.5884		1.0770	2.5203	5.5613	5.0511	5.0511	4.7632	4.6184
C6	2.1471	1.3561	2.3588	2.5371	1.0770		1.8076	4.5174	4.1529	4.1529	3.7788	3.5886
S7	3.6745	2.6264	2.6414	1.8083	2.5203	1.8076		4.4481	4.6942	4.6942	4.1150	2.5208
H8	3.9217	3.4980	2.1598	2.6737	5.5613	4.5174	4.4481		1.7749	1.7749	1.0937	2.6075
H9	2.9334	2.9122	2.1590	3.2541	5.0511	4.1529	4.6942	1.7749		1.7734	1.0967	3.6611
H10	2.9334	2.9122	2.1590	3.2541	5.0511	4.1529	4.6942	1.7749	1.7734		1.0967	3.6611
C11	2.8715	2.5993	1.5122	2.5418	4.7632	3.7788	4.1150	1.0937	1.0967	1.0967		2.9091
H12	4.3529	3.3849	2.1960	1.0773	4.6184	3.5886	2.5208	2.6075	3.6611	3.6611	2.9091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.532	H1	C2	C6	123.022
C2	C3	C4	112.808	C2	C3	C11	122.761
C2	C6	H5	128.941	C2	C6	S7	111.435
C3	C2	C6	114.446	C3	C4	S7	112.194
C3	C4	H12	128.222	C3	C11	H8	110.939
C3	C11	H9	110.689	C3	C11	H10	110.689
C4	C3	C11	124.432	C4	S7	C6	89.117
H5	C6	S7	119.624	S7	C4	H12	119.584
H8	C11	H9	108.256	H8	C11	H10	108.256
H9	C11	H10	107.904

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

using model chemistry: B3LYP/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	ESP
1	H	0.194	0.191
2	C	-0.139	-0.277
3	C	0.072	0.267
4	C	-0.557	-0.395
5	H	0.226	0.231
6	C	-0.540	-0.244
7	S	0.511	0.013
8	H	0.202	0.129
9	H	0.210	0.146
10	H	0.210	0.146
11	C	-0.606	-0.467
12	H	0.219	0.259

	x	y	z	Total
	-0.542	1.250	0.000	1.362
CHELPG
AIM
ESP	-0.563	1.224	0.000	1.347

	x	y	z
x	9.809	-0.481	0.000
y	-0.481	11.866	0.000
z	0.000	0.000	3.984

<r²>	192.705
(<r²>)^1/2	13.882

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

using model chemistry: B3LYP/3-21G

States and conformations

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