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	hartrees
Energy at 0K	-592.210544
Energy at 298.15K	-592.216539
Nuclear repulsion energy	266.927853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3162	1.53
2	A'	3177	3152	1.69
3	A'	3127	3103	7.92
4	A'	3046	3023	18.49
5	A'	2960	2938	38.19
6	A'	1547	1535	2.08
7	A'	1473	1461	7.41
8	A'	1417	1406	4.54
9	A'	1391	1381	0.74
10	A'	1371	1360	3.36
11	A'	1222	1213	4.28
12	A'	1149	1140	2.53
13	A'	1084	1076	2.88
14	A'	990	982	8.22
15	A'	919	912	2.59
16	A'	823	817	15.89
17	A'	789	783	3.35
18	A'	639	634	0.66
19	A'	525	521	0.68
20	A'	312	310	0.79
21	A"	3007	2984	24.21
22	A"	1462	1450	4.42
23	A"	1034	1026	3.04
24	A"	847	841	0.09
25	A"	743	737	58.35
26	A"	648	643	1.16
27	A"	587	583	7.70
28	A"	441	438	0.23
29	A"	227	226	2.15
30	A"	113	112	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.229	0.804	0.000
C2	-1.264	0.295	0.000
C3	0.000	0.993	0.000
C4	1.065	0.114	0.000
H5	-1.920	-1.831	0.000
C6	-1.137	-1.076	0.000
S7	0.548	-1.563	0.000
H8	1.185	2.815	0.000
H9	-0.352	2.948	0.887
H10	-0.352	2.948	-0.887
C11	0.131	2.502	0.000
H12	2.128	0.349	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0919	2.2374	3.3663	2.6528	2.1743	3.6492	3.9628	2.9849	2.9849	2.9074	4.3808
C2	1.0919		1.4437	2.3359	2.2244	1.3763	2.5947	3.5140	2.9427	2.9427	2.6108	3.3918
C3	2.2374	1.4437		1.3812	3.4146	2.3607	2.6140	2.1735	2.1755	2.1755	1.5147	2.2230
C4	3.3663	2.3359	1.3812		3.5629	2.5032	1.7548	2.7035	3.2905	3.2905	2.5646	1.0881
H5	2.6528	2.2244	3.4146	3.5629		1.0876	2.4826	5.5879	5.1072	5.1072	4.7935	4.5974
C6	2.1743	1.3763	2.3607	2.5032	1.0876		1.7540	4.5310	4.1947	4.1947	3.7958	3.5622
S7	3.6492	2.5947	2.6140	1.7548	2.4826	1.7540		4.4239	4.6846	4.6846	4.0864	2.4802
H8	3.9628	3.5140	2.1735	2.7035	5.5879	4.5310	4.4239		1.7795	1.7795	1.1002	2.6396
H9	2.9849	2.9427	2.1755	3.2905	5.1072	4.1947	4.6846	1.7795		1.7736	1.1036	3.6998
H10	2.9849	2.9427	2.1755	3.2905	5.1072	4.1947	4.6846	1.7795	1.7736		1.1036	3.6998
C11	2.9074	2.6108	1.5147	2.5646	4.7935	3.7958	4.0864	1.1002	1.1036	1.1036		2.9366
H12	4.3808	3.3918	2.2230	1.0881	4.5974	3.5622	2.4802	2.6396	3.6998	3.6998	2.9366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.264	H1	C2	C6	123.086
C2	C3	C4	111.545	C2	C3	C11	123.872
C2	C6	H5	128.672	C2	C6	S7	111.400
C3	C2	C6	113.650	C3	C4	S7	112.382
C3	C4	H12	127.988	C3	C11	H8	111.458
C3	C11	H9	111.411	C3	C11	H10	111.411
C4	C3	C11	124.582	C4	S7	C6	91.022
H5	C6	S7	119.928	S7	C4	H12	119.630
H8	C11	H9	107.698	H8	C11	H10	107.698
H9	C11	H10	106.944

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

using model chemistry: BLYP/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	0.063
2	C	-0.043
3	C	0.177
4	C	-0.312
5	H	0.103
6	C	-0.270
7	S	0.219
8	H	0.099
9	H	0.109
10	H	0.109
11	C	-0.352
12	H	0.097

	x	y	z	Total
	-0.341	0.894	0.000	0.957
CHELPG
AIM
ESP

<r²>	191.001
(<r²>)^1/2	13.820

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

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

States and conformations

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