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	hartrees
Energy at 0K	-591.943912
Energy at 298.15K
HF Energy	-591.675934
Nuclear repulsion energy	269.590105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3126	1.05
2	A'	3285	3116	1.04
3	A'	3240	3074	5.85
4	A'	3163	3000	16.54
5	A'	3076	2918	31.75
6	A'	1618	1535	2.18
7	A'	1546	1466	8.25
8	A'	1479	1404	6.89
9	A'	1463	1388	0.45
10	A'	1438	1365	3.39
11	A'	1282	1217	4.40
12	A'	1207	1145	2.03
13	A'	1129	1071	3.79
14	A'	1035	982	7.92
15	A'	959	910	2.79
16	A'	880	835	15.17
17	A'	848	804	7.08
18	A'	671	637	0.52
19	A'	549	521	0.58
20	A'	320	304	0.77
21	A"	3135	2975	20.53
22	A"	1534	1455	5.66
23	A"	1086	1030	2.64
24	A"	878	833	0.03
25	A"	773	734	73.31
26	A"	681	646	2.06
27	A"	598	567	7.36
28	A"	458	435	0.19
29	A"	234	222	2.58
30	A"	111	105	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.791	0.000
C2	-1.257	0.287	0.000
C3	0.000	0.985	0.000
C4	1.054	0.112	0.000
H5	-1.894	-1.822	0.000
C6	-1.116	-1.071	0.000
S7	0.549	-1.547	0.000
H8	1.164	2.799	0.000
H9	-0.364	2.919	0.882
H10	-0.364	2.919	-0.882
C11	0.117	2.485	0.000
H12	2.109	0.352	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0848	2.2264	3.3412	2.6332	2.1636	3.6221	3.9330	2.9571	2.9571	2.8852	4.3486
C2	1.0848		1.4385	2.3177	2.2032	1.3654	2.5738	3.4890	2.9165	2.9165	2.5930	3.3666
C3	2.2264	1.4385		1.3683	3.3869	2.3401	2.5906	2.1548	2.1565	2.1565	1.5046	2.2014
C4	3.3412	2.3177	1.3683		3.5261	2.4719	1.7338	2.6886	3.2660	3.2660	2.5510	1.0819
H5	2.6332	2.2032	3.3869	3.5261		1.0813	2.4589	5.5414	5.0598	5.0598	4.7542	4.5555
C6	2.1636	1.3654	2.3401	2.4719	1.0813		1.7319	4.4919	4.1555	4.1555	3.7645	3.5252
S7	3.6221	2.5738	2.5906	1.7338	2.4589	1.7319		4.3884	4.6426	4.6426	4.0548	2.4572
H8	3.9330	3.4890	2.1548	2.6886	5.5414	4.4919	4.3884		1.7686	1.7686	1.0926	2.6222
H9	2.9571	2.9165	2.1565	3.2660	5.0598	4.1555	4.6426	1.7686		1.7644	1.0947	3.6715
H10	2.9571	2.9165	2.1565	3.2660	5.0598	4.1555	4.6426	1.7686	1.7644		1.0947	3.6715
C11	2.8852	2.5930	1.5046	2.5510	4.7542	3.7645	4.0548	1.0926	1.0947	1.0947		2.9178
H12	4.3486	3.3666	2.2014	1.0819	4.5555	3.5252	2.4572	2.6222	3.6715	3.6715	2.9178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.251	H1	C2	C6	123.626
C2	C3	C4	111.304	C2	C3	C11	123.527
C2	C6	H5	128.063	C2	C6	S7	111.853
C3	C2	C6	113.123	C3	C4	S7	112.724
C3	C4	H12	127.530	C3	C11	H8	111.141
C3	C11	H9	111.149	C3	C11	H10	111.149
C4	C3	C11	125.170	C4	S7	C6	90.996
H5	C6	S7	120.084	S7	C4	H12	119.746
H8	C11	H9	107.917	H8	C11	H10	107.917
H9	C11	H10	107.402

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

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

States and conformations

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