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	hartrees
Energy at 0K	-587.144560
Energy at 298.15K	-587.150670
Nuclear repulsion energy	269.543542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3179	3.01
2	A	3173	3121	0.17
3	A	3156	3104	2.50
4	A	3071	3021	3.17
5	A	2979	2930	12.39
6	A	1600	1574	6.46
7	A	1510	1485	4.75
8	A	1484	1460	17.24
9	A	1404	1381	11.37
10	A	1351	1329	0.12
11	A	1248	1227	16.59
12	A	1185	1166	17.71
13	A	1094	1076	2.90
14	A	1057	1040	7.96
15	A	990	973	2.24
16	A	835	821	10.18
17	A	711	699	3.65
18	A	630	619	3.06
19	A	549	540	0.82
20	A	296	292	1.23
21	A	3040	2990	4.92
22	A	1478	1454	16.15
23	A	1050	1033	7.04
24	A	905	890	0.40
25	A	823	809	7.05
26	A	702	690	102.67
27	A	579	569	0.16
28	A	467	459	6.88
29	A	227	223	4.83
30	A	116	114	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	-2.441	-1.485	0.000
C2	-1.466	-0.996	0.000
H3	-2.130	1.128	0.000
C4	-1.298	0.421	0.000
C5	0.000	0.835	0.000
H6	-0.135	-2.762	0.000
C7	-0.296	-1.687	0.000
S8	1.108	-0.582	0.000
H9	-0.285	2.935	0.000
H10	1.169	2.403	0.893
H11	1.169	2.403	-0.893
C12	0.546	2.208	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0911	2.6312	2.2222	3.3675	2.6361	2.1550	3.6622	4.9176	5.3797	5.3797	4.7495
C2	1.0911		2.2252	1.4265	2.3452	2.2113	1.3591	2.6068	4.1043	4.3919	4.3919	3.7830
H3	2.6312	2.2252		1.0920	2.1496	4.3716	3.3601	3.6615	2.5823	3.6472	3.6472	2.8853
C4	2.2222	1.4265	1.0920		1.3622	3.3885	2.3342	2.6063	2.7105	3.2878	3.2878	2.5677
C5	3.3675	2.3452	2.1496	1.3622		3.5998	2.5398	1.7988	2.1191	2.1498	2.1498	1.4775
H6	2.6361	2.2113	4.3716	3.3885	3.5998		1.0866	2.5099	5.6991	5.4015	5.4015	5.0167
C7	2.1550	1.3591	3.3601	2.3342	2.5398	1.0866		1.7868	4.6224	4.4354	4.4354	3.9853
S8	3.6622	2.6068	3.6615	2.6063	1.7988	2.5099	1.7868		3.7826	3.1161	3.1161	2.8460
H9	4.9176	4.1043	2.5823	2.7105	2.1191	5.6991	4.6224	3.7826		1.7870	1.7870	1.1038
H10	5.3797	4.3919	3.6472	3.2878	2.1498	5.4015	4.4354	3.1161	1.7870		1.7858	1.1060
H11	5.3797	4.3919	3.6472	3.2878	2.1498	5.4015	4.4354	3.1161	1.7870	1.7858		1.1060
C12	4.7495	3.7830	2.8853	2.5677	1.4775	5.0167	3.9853	2.8460	1.1038	1.1060	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.380	H1	C2	C7	122.795
C2	C4	H3	123.606	C2	C4	C5	114.471
C2	C7	H6	129.075	C2	C7	S8	111.189
H3	C4	C5	121.922	C4	C2	C7	113.825
C4	C5	S8	110.318	C4	C5	C12	129.393
C5	S8	C7	90.196	C5	C12	H9	109.504
C5	C12	H10	111.828	C5	C12	H11	111.828
H6	C7	S8	119.736	S8	C5	C12	120.289
H9	C12	H10	107.927	H9	C12	H11	107.927
H10	C12	H11	107.670

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

using model chemistry: LSDA/3-21G

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	0.215
2	C	-0.165
3	H	0.207
4	C	-0.152
5	C	-0.359
6	H	0.243
7	C	-0.583
8	S	0.553
9	H	0.240
10	H	0.245
11	H	0.245
12	C	-0.690

	x	y	z	Total
	-0.662	0.724	0.000	0.981
CHELPG
AIM
ESP

	x	y	z
x	10.723	0.486	0.000
y	0.486	11.442	0.000
z	0.000	0.000	4.057

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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