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	hartrees
Energy at 0K	-590.424652
Energy at 298.15K	-590.431261
Nuclear repulsion energy	272.054296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3080	1.50
2	A'	3379	3071	1.62
3	A'	3339	3034	6.35
4	A'	3235	2940	24.09
5	A'	3158	2870	38.09
6	A'	1744	1585	4.74
7	A'	1613	1465	11.69
8	A'	1572	1428	6.94
9	A'	1541	1400	1.04
10	A'	1514	1376	5.83
11	A'	1368	1243	2.98
12	A'	1268	1152	1.71
13	A'	1196	1086	2.54
14	A'	1089	990	6.13
15	A'	1001	909	2.74
16	A'	920	836	9.98
17	A'	888	807	21.47
18	A'	707	642	0.81
19	A'	578	525	0.91
20	A'	341	310	0.95
21	A"	3204	2911	25.12
22	A"	1601	1455	6.07
23	A"	1159	1053	1.48
24	A"	1038	943	0.10
25	A"	887	806	71.68
26	A"	802	729	15.75
27	A"	656	596	14.45
28	A"	494	449	0.20
29	A"	251	228	3.01
30	A"	139	126	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.205	0.748	0.000
C2	-1.250	0.260	0.000
C3	0.000	0.970	0.000
C4	1.044	0.122	0.000
H5	-1.866	-1.818	0.000
C6	-1.098	-1.074	0.000
S7	0.554	-1.522	0.000
H8	1.130	2.792	0.000
H9	-0.386	2.888	0.875
H10	-0.386	2.888	-0.875
C11	0.098	2.469	0.000
H12	2.083	0.375	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0728	2.2166	3.3092	2.5877	2.1319	3.5730	3.9123	2.9424	2.9424	2.8753	4.3049
C2	1.0728		1.4371	2.2980	2.1675	1.3430	2.5360	3.4747	2.9012	2.9012	2.5868	3.3350
C3	2.2166	1.4371		1.3452	3.3545	2.3201	2.5534	2.1441	2.1433	2.1433	1.5015	2.1667
C4	3.3092	2.2980	1.3452		3.4970	2.4530	1.7159	2.6718	3.2349	3.2349	2.5301	1.0696
H5	2.5877	2.1675	3.3545	3.4970		1.0691	2.4374	5.4979	5.0101	5.0101	4.7146	4.5169
C6	2.1319	1.3430	2.3201	2.4530	1.0691		1.7113	4.4621	4.1196	4.1196	3.7387	3.4955
S7	3.5730	2.5360	2.5534	1.7159	2.4374	1.7113		4.3531	4.5939	4.5939	4.0169	2.4372
H8	3.9123	3.4747	2.1441	2.6718	5.4979	4.4621	4.3531		1.7531	1.7531	1.0816	2.5984
H9	2.9424	2.9012	2.1433	3.2349	5.0101	4.1196	4.5939	1.7531		1.7494	1.0844	3.6305
H10	2.9424	2.9012	2.1433	3.2349	5.0101	4.1196	4.5939	1.7531	1.7494		1.0844	3.6305
C11	2.8753	2.5868	1.5015	2.5301	4.7146	3.7387	4.0169	1.0816	1.0844	1.0844		2.8851
H12	4.3049	3.3350	2.1667	1.0696	4.5169	3.4955	2.4372	2.5984	3.6305	3.6305	2.8851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.400	H1	C2	C6	123.507
C2	C3	C4	111.317	C2	C3	C11	123.334
C2	C6	H5	127.585	C2	C6	S7	111.693
C3	C2	C6	113.094	C3	C4	S7	112.487
C3	C4	H12	127.217	C3	C11	H8	111.164
C3	C11	H9	110.933	C3	C11	H10	110.933
C4	C3	C11	125.349	C4	S7	C6	91.409
H5	C6	S7	120.721	S7	C4	H12	120.296
H8	C11	H9	108.066	H8	C11	H10	108.066
H9	C11	H10	107.535

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.122
2	C	-0.262
3	C	0.581
4	C	-0.147
5	H	0.141
6	C	-0.212
7	S	-0.452
8	H	0.106
9	H	0.139
10	H	0.139
11	C	-0.279
12	H	0.122

	x	y	z	Total
	-0.469	1.125	0.000	1.219
CHELPG
AIM
ESP

	x	y	z
x	11.225	-0.605	0.000
y	-0.605	13.495	0.000
z	0.000	0.000	7.669

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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