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	hartrees
Energy at 0K	-591.981863
Energy at 298.15K	-591.987920
Nuclear repulsion energy	269.409143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3158	0.59
2	A'	3170	3148	0.81
3	A'	3125	3103	4.91
4	A'	3050	3029	14.29
5	A'	2963	2943	31.90
6	A'	1541	1530	4.09
7	A'	1448	1438	11.02
8	A'	1410	1400	1.26
9	A'	1376	1367	4.75
10	A'	1358	1348	0.13
11	A'	1214	1206	3.13
12	A'	1140	1132	2.65
13	A'	1066	1059	3.63
14	A'	976	970	8.67
15	A'	923	917	2.13
16	A'	851	845	13.12
17	A'	820	815	4.35
18	A'	651	647	0.18
19	A'	534	530	0.14
20	A'	313	311	0.82
21	A"	3013	2993	15.07
22	A"	1432	1422	6.46
23	A"	1018	1011	2.29
24	A"	850	844	0.37
25	A"	742	737	66.99
26	A"	652	648	2.79
27	A"	591	587	12.28
28	A"	455	452	0.05
29	A"	227	226	3.21
30	A"	103	102	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.800	0.000
C2	-1.253	0.294	0.000
C3	0.000	0.985	0.000
C4	1.057	0.104	0.000
H5	-1.903	-1.827	0.000
C6	-1.123	-1.071	0.000
S7	0.538	-1.544	0.000
H8	1.189	2.788	0.000
H9	-0.345	2.925	0.885
H10	-0.345	2.925	-0.885
C11	0.135	2.481	0.000
H12	2.119	0.336	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0898	2.2257	3.3486	2.6454	2.1678	3.6178	3.9442	2.9675	2.9675	2.8918	4.3616
C2	1.0898		1.4308	2.3182	2.2177	1.3711	2.5660	3.4901	2.9205	2.9205	2.5902	3.3719
C3	2.2257	1.4308		1.3760	3.3946	2.3427	2.5853	2.1596	2.1602	2.1602	1.5020	2.2160
C4	3.3486	2.3182	1.3760		3.5342	2.4774	1.7283	2.6866	3.2720	3.2720	2.5490	1.0861
H5	2.6454	2.2177	3.3946	3.5342		1.0854	2.4567	5.5541	5.0779	5.0779	4.7650	4.5658
C6	2.1678	1.3711	2.3427	2.4774	1.0854		1.7271	4.4985	4.1661	4.1661	3.7681	3.5341
S7	3.6178	2.5660	2.5853	1.7283	2.4567	1.7271		4.3804	4.6404	4.6404	4.0447	2.4560
H8	3.9442	3.4901	2.1596	2.6866	5.5541	4.4985	4.3804		1.7760	1.7760	1.0973	2.6227
H9	2.9675	2.9205	2.1602	3.2720	5.0779	4.1661	4.6404	1.7760		1.7696	1.1005	3.6822
H10	2.9675	2.9205	2.1602	3.2720	5.0779	4.1661	4.6404	1.7760	1.7696		1.1005	3.6822
C11	2.8918	2.5902	1.5020	2.5490	4.7650	3.7681	4.0447	1.0973	1.1005	1.1005		2.9216
H12	4.3616	3.3719	2.2160	1.0861	4.5658	3.5341	2.4560	2.6227	3.6822	3.6822	2.9216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.453	H1	C2	C6	123.097
C2	C3	C4	111.349	C2	C3	C11	124.039
C2	C6	H5	128.686	C2	C6	S7	111.314
C3	C2	C6	113.450	C3	C4	S7	112.279
C3	C4	H12	127.934	C3	C11	H8	111.420
C3	C11	H9	111.270	C3	C11	H10	111.270
C4	C3	C11	124.612	C4	S7	C6	91.609
H5	C6	S7	120.000	S7	C4	H12	119.787
H8	C11	H9	107.822	H8	C11	H10	107.822
H9	C11	H10	107.035

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

using model chemistry: PBEPBE/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	0.098
2	C	-0.152
3	C	0.076
4	C	-0.181
5	H	0.108
6	C	-0.149
7	S	0.090
8	H	0.094
9	H	0.103
10	H	0.103
11	C	-0.292
12	H	0.101

	x	y	z	Total
	-0.274	0.827	0.000	0.871
CHELPG
AIM
ESP

	x	y	z
x	11.649	-0.359	0.000
y	-0.359	14.196	0.000
z	0.000	0.000	6.475

<r²>	188.248
(<r²>)^1/2	13.720

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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