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	hartrees
Energy at 0K	-591.877048
Energy at 298.15K	-591.883050
HF Energy	-591.877048
Nuclear repulsion energy	268.244822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3150	0.77
2	A'	3194	3141	0.89
3	A'	3146	3094	6.04
4	A'	3071	3021	14.36
5	A'	2979	2930	33.51
6	A'	1564	1539	2.78
7	A'	1480	1455	9.91
8	A'	1437	1414	3.21
9	A'	1397	1374	2.16
10	A'	1386	1363	1.80
11	A'	1226	1206	3.64
12	A'	1160	1141	2.44
13	A'	1083	1065	3.81
14	A'	991	975	9.45
15	A'	928	913	2.83
16	A'	854	840	13.94
17	A'	821	807	5.26
18	A'	650	639	0.39
19	A'	534	525	0.37
20	A'	310	305	0.83
21	A"	3036	2986	17.89
22	A"	1465	1441	6.46
23	A"	1036	1019	4.43
24	A"	841	827	0.11
25	A"	742	729	69.65
26	A"	645	634	1.45
27	A"	587	578	9.14
28	A"	447	440	0.32
29	A"	228	224	2.78
30	A"	108	106	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.231	0.798	0.000
C2	-1.263	0.289	0.000
C3	0.000	0.991	0.000
C4	1.059	0.111	0.000
H5	-1.905	-1.836	0.000
C6	-1.122	-1.077	0.000
S7	0.550	-1.553	0.000
H8	1.175	2.814	0.000
H9	-0.366	2.935	0.889
H10	-0.366	2.935	-0.889
C11	0.120	2.495	0.000
H12	2.124	0.350	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0938	2.2392	3.3613	2.6542	2.1786	3.6414	3.9574	2.9724	2.9724	2.8997	4.3778
C2	1.0938		1.4446	2.3290	2.2201	1.3735	2.5842	3.5092	2.9316	2.9316	2.6038	3.3871
C3	2.2392	1.4446		1.3771	3.4088	2.3527	2.6024	2.1686	2.1686	2.1686	1.5093	2.2184
C4	3.3613	2.3290	1.3771		3.5467	2.4840	1.7401	2.7052	3.2855	3.2855	2.5627	1.0909
H5	2.6542	2.2201	3.4088	3.5467		1.0905	2.4712	5.5772	5.0913	5.0913	4.7814	4.5837
C6	2.1786	1.3735	2.3527	2.4840	1.0905		1.7382	4.5181	4.1783	4.1783	3.7822	3.5457
S7	3.6414	2.5842	2.6024	1.7401	2.4712	1.7382		4.4110	4.6655	4.6655	4.0709	2.4694
H8	3.9574	3.5092	2.1686	2.7052	5.5772	4.5181	4.4110		1.7824	1.7824	1.1015	2.6403
H9	2.9724	2.9316	2.1686	3.2855	5.0913	4.1783	4.6655	1.7824		1.7774	1.1040	3.6971
H10	2.9724	2.9316	2.1686	3.2855	5.0913	4.1783	4.6655	1.7824	1.7774		1.1040	3.6971
C11	2.8997	2.6038	1.5093	2.5627	4.7814	3.7822	4.0709	1.1015	1.1040	1.1040		2.9355
H12	4.3778	3.3871	2.2184	1.0909	4.5837	3.5457	2.4694	2.6403	3.6971	3.6971	2.9355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.212	H1	C2	C6	123.611
C2	C3	C4	111.233	C2	C3	C11	123.626
C2	C6	H5	128.219	C2	C6	S7	111.765
C3	C2	C6	113.177	C3	C4	S7	112.681
C3	C4	H12	127.637	C3	C11	H8	111.367
C3	C11	H9	111.211	C3	C11	H10	111.211
C4	C3	C11	125.142	C4	S7	C6	91.145
H5	C6	S7	120.016	S7	C4	H12	119.682
H8	C11	H9	107.826	H8	C11	H10	107.826
H9	C11	H10	107.211

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

using model chemistry: PBEPBEultrafine/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	0.142
2	C	-0.120
3	C	0.191
4	C	-0.419
5	H	0.181
6	C	-0.376
7	S	0.271
8	H	0.169
9	H	0.177
10	H	0.177
11	C	-0.569
12	H	0.175

	x	y	z	Total
	-0.336	0.893	0.000	0.954
CHELPG
AIM
ESP

	x	y	z
x	10.501	-0.387	0.001
y	-0.387	12.796	0.001
z	0.001	0.001	5.056

<r²>	189.204
(<r²>)^1/2	13.755

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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