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	hartrees
Energy at 0K	-591.966074
Energy at 298.15K	-591.972276
Nuclear repulsion energy	270.317872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3136	0.72
2	A'	3285	3124	0.83
3	A'	3241	3083	5.42
4	A'	3160	3006	14.41
5	A'	3066	2916	31.46
6	A'	1634	1554	2.93
7	A'	1527	1452	11.65
8	A'	1494	1421	3.95
9	A'	1450	1379	3.93
10	A'	1432	1362	1.24
11	A'	1272	1210	3.49
12	A'	1202	1143	2.11
13	A'	1120	1065	4.08
14	A'	1024	974	9.49
15	A'	960	912	2.91
16	A'	889	846	14.66
17	A'	859	817	8.45
18	A'	673	640	0.50
19	A'	552	525	0.46
20	A'	320	304	0.86
21	A"	3129	2975	17.66
22	A"	1511	1436	6.91
23	A"	1073	1020	4.47
24	A"	896	852	0.03
25	A"	784	746	73.80
26	A"	691	657	3.75
27	A"	610	580	9.77
28	A"	465	442	0.13
29	A"	236	224	2.90
30	A"	112	106	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.217	0.788	0.000
C2	-1.255	0.284	0.000
C3	0.000	0.982	0.000
C4	1.051	0.112	0.000
H5	-1.890	-1.824	0.000
C6	-1.113	-1.070	0.000
S7	0.548	-1.540	0.000
H8	1.164	2.793	0.000
H9	-0.366	2.911	0.883
H10	-0.366	2.911	-0.883
C11	0.117	2.478	0.000
H12	2.108	0.353	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0860	2.2255	3.3375	2.6317	2.1611	3.6144	3.9314	2.9525	2.9525	2.8817	4.3465
C2	1.0860		1.4362	2.3128	2.2014	1.3614	2.5647	3.4856	2.9112	2.9112	2.5875	3.3634
C3	2.2255	1.4362		1.3647	3.3835	2.3348	2.5815	2.1528	2.1531	2.1531	1.4999	2.1997
C4	3.3375	2.3128	1.3647		3.5219	2.4665	1.7279	2.6830	3.2595	3.2595	2.5431	1.0832
H5	2.6317	2.2014	3.3835	3.5219		1.0827	2.4546	5.5360	5.0524	5.0524	4.7468	4.5522
C6	2.1611	1.3614	2.3348	2.4665	1.0827		1.7260	4.4845	4.1463	4.1463	3.7550	3.5211
S7	3.6144	2.5647	2.5815	1.7279	2.4546	1.7260		4.3771	4.6298	4.6298	4.0411	2.4531
H8	3.9314	3.4856	2.1528	2.6830	5.5360	4.4845	4.3771		1.7710	1.7710	1.0938	2.6163
H9	2.9525	2.9112	2.1531	3.2595	5.0524	4.1463	4.6298	1.7710		1.7665	1.0962	3.6670
H10	2.9525	2.9112	2.1531	3.2595	5.0524	4.1463	4.6298	1.7710	1.7665		1.0962	3.6670
C11	2.8817	2.5875	1.4999	2.5431	4.7468	3.7550	4.0411	1.0938	1.0962	1.0962		2.9117
H12	4.3465	3.3634	2.1997	1.0832	4.5522	3.5211	2.4531	2.6163	3.6670	3.6670	2.9117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.264	H1	C2	C6	123.621
C2	C3	C4	111.301	C2	C3	C11	123.574
C2	C6	H5	128.124	C2	C6	S7	111.793
C3	C2	C6	113.115	C3	C4	S7	112.650
C3	C4	H12	127.580	C3	C11	H8	111.235
C3	C11	H9	111.112	C3	C11	H10	111.112
C4	C3	C11	125.125	C4	S7	C6	91.141
H5	C6	S7	120.083	S7	C4	H12	119.770
H8	C11	H9	107.926	H8	C11	H10	107.926
H9	C11	H10	107.360

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

using model chemistry: HSEh1PBE/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	0.170
2	C	-0.144
3	C	0.154
4	C	-0.442
5	H	0.206
6	C	-0.403
7	S	0.286
8	H	0.181
9	H	0.188
10	H	0.188
11	C	-0.584
12	H	0.199

	x	y	z	Total
	-0.368	0.907	0.000	0.979
CHELPG
AIM
ESP

	x	y	z
x	10.180	-0.441	0.000
y	-0.441	12.314	0.000
z	0.000	0.000	5.000

<r²>	186.737
(<r²>)^1/2	13.665

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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