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	hartrees
Energy at 0K	-591.944025
Energy at 298.15K
HF Energy	-591.675903
Nuclear repulsion energy	272.155052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3126	1.34
2	A'	3255	3088	7.23
3	A'	3238	3072	8.24
4	A'	3163	3001	12.65
5	A'	3077	2919	29.95
6	A'	1614	1531	2.21
7	A'	1545	1465	3.70
8	A'	1515	1437	10.20
9	A'	1463	1388	0.60
10	A'	1411	1338	0.57
11	A'	1286	1220	11.48
12	A'	1204	1142	12.12
13	A'	1126	1068	1.52
14	A'	1086	1030	2.97
15	A'	1014	962	1.53
16	A'	870	825	12.21
17	A'	755	716	0.37
18	A'	674	640	2.38
19	A'	557	529	0.83
20	A'	306	290	0.77
21	A"	3138	2977	15.91
22	A"	1529	1450	7.55
23	A"	1085	1029	0.62
24	A"	889	843	0.27
25	A"	825	783	11.65
26	A"	702	666	60.53
27	A"	567	538	0.83
28	A"	472	447	4.28
29	A"	230	218	2.51
30	A"	99	94	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.399	-1.543	0.000
C2	-1.442	-1.033	0.000
H3	-2.144	1.078	0.000
C4	-1.303	0.393	0.000
C5	0.000	0.812	0.000
H6	-0.046	-2.739	0.000
C7	-0.238	-1.675	0.000
S8	1.086	-0.554	0.000
H9	-0.313	2.920	0.000
H10	1.137	2.424	0.884
H11	1.137	2.424	-0.884
C12	0.525	2.219	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0839	2.6337	2.2252	3.3619	2.6391	2.1646	3.6224	4.9262	5.3867	5.3867	4.7642
C2	1.0839		2.2243	1.4329	2.3420	2.2051	1.3651	2.5735	4.1105	4.4022	4.4022	3.8001
H3	2.6337	2.2243		1.0847	2.1605	4.3558	3.3486	3.6191	2.5969	3.6546	3.6546	2.9024
C4	2.2252	1.4329	1.0847		1.3685	3.3753	2.3265	2.5699	2.7131	3.2946	3.2946	2.5828
C5	3.3619	2.3420	2.1605	1.3685		3.5517	2.4988	1.7454	2.1304	2.1608	2.1608	1.5009
H6	2.6391	2.2051	4.3558	3.3753	3.5517		1.0812	2.4610	5.6650	5.3695	5.3695	4.9904
C7	2.1646	1.3651	3.3486	2.3265	2.4988	1.0812		1.7351	4.5953	4.4124	4.4124	3.9677
S8	3.6224	2.5735	3.6191	2.5699	1.7454	2.4610	1.7351		3.7447	3.1061	3.1061	2.8287
H9	4.9262	4.1105	2.5969	2.7131	2.1304	5.6650	4.5953	3.7447		1.7690	1.7690	1.0924
H10	5.3867	4.4022	3.6546	3.2946	2.1608	5.3695	4.4124	3.1061	1.7690		1.7672	1.0943
H11	5.3867	4.4022	3.6546	3.2946	2.1608	5.3695	4.4124	3.1061	1.7690	1.7672		1.0943
C12	4.7642	3.8001	2.9024	2.5828	1.5009	4.9904	3.9677	2.8287	1.0924	1.0943	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.702	H1	C2	C7	123.818
C2	C4	H3	123.543	C2	C4	C5	113.420
C2	C7	H6	128.312	C2	C7	S8	111.670
H3	C4	C5	123.037	C4	C2	C7	112.480
C4	C5	S8	110.658	C4	C5	C12	128.290
C5	S8	C7	91.772	C5	C12	H9	109.456
C5	C12	H10	111.780	C5	C12	H11	111.780
H6	C7	S8	120.018	S8	C5	C12	121.052
H9	C12	H10	107.992	H9	C12	H11	107.992
H10	C12	H11	107.693

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H6S (Thiophene, 2-methyl-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)