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	hartrees
Energy at 0K	-592.242092
Energy at 298.15K	-592.248266
Nuclear repulsion energy	267.551931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3179	1.31
2	A	3241	3118	8.48
3	A	3223	3101	10.26
4	A	3126	3007	14.80
5	A	3040	2924	32.82
6	A	1635	1573	3.96
7	A	1546	1487	2.36
8	A	1531	1472	18.91
9	A	1467	1411	0.95
10	A	1390	1337	0.85
11	A	1293	1244	15.75
12	A	1190	1145	15.91
13	A	1132	1089	1.76
14	A	1083	1042	3.51
15	A	1014	976	1.76
16	A	842	810	9.57
17	A	704	678	4.12
18	A	620	597	4.93
19	A	547	526	0.91
20	A	306	294	1.13
21	A	3098	2980	18.81
22	A	1524	1466	10.70
23	A	1097	1055	2.25
24	A	945	909	0.47
25	A	864	831	7.97
26	A	723	696	81.08
27	A	579	557	0.39
28	A	466	448	4.68
29	A	230	221	3.58
30	A	120	115	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-2.452	-1.478	0.000
C2	-1.479	-1.000	0.000
H3	-2.130	1.128	0.000
C4	-1.302	0.429	0.000
C5	0.000	0.844	0.000
H6	-0.150	-2.767	0.000
C7	-0.310	-1.700	0.000
S8	1.118	-0.596	0.000
H9	-0.268	2.959	0.000
H10	1.173	2.429	0.884
H11	1.173	2.429	-0.884
C12	0.553	2.234	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0835	2.6257	2.2263	3.3765	2.6384	2.1530	3.6767	4.9449	5.4020	5.4020	4.7754
C2	1.0835		2.2260	1.4400	2.3641	2.2108	1.3623	2.6281	4.1403	4.4244	4.4244	3.8197
H3	2.6257	2.2260		1.0842	2.1492	4.3696	3.3633	3.6771	2.6115	3.6583	3.6583	2.9022
C4	2.2263	1.4400	1.0842		1.3666	3.3968	2.3485	2.6276	2.7333	3.3027	3.3027	2.5884
C5	3.3765	2.3641	2.1492	1.3666		3.6137	2.5629	1.8226	2.1318	2.1610	2.1610	1.4959
H6	2.6384	2.2108	4.3696	3.3968	3.6137		1.0786	2.5137	5.7267	5.4340	5.4340	5.0497
C7	2.1530	1.3623	3.3633	2.3485	2.5629	1.0786		1.8051	4.6591	4.4758	4.4758	4.0276
S8	3.6767	2.6281	3.6771	2.6276	1.8226	2.5137	1.8051		3.8151	3.1522	3.1522	2.8854
H9	4.9449	4.1403	2.6115	2.7333	2.1318	5.7267	4.6591	3.8151		1.7710	1.7710	1.0952
H10	5.4020	4.4244	3.6583	3.3027	2.1610	5.4340	4.4758	3.1522	1.7710		1.7681	1.0970
H11	5.4020	4.4244	3.6583	3.3027	2.1610	5.4340	4.4758	3.1522	1.7710	1.7681		1.0970
C12	4.7754	3.8197	2.9022	2.5884	1.4959	5.0497	4.0276	2.8854	1.0952	1.0970	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.205	H1	C2	C7	122.949
C2	C4	H3	123.118	C2	C4	C5	114.753
C2	C7	H6	129.479	C2	C7	S8	111.372
H3	C4	C5	122.129	C4	C2	C7	113.846
C4	C5	S8	110.134	C4	C5	C12	129.389
C5	S8	C7	89.895	C5	C12	H9	109.748
C5	C12	H10	111.985	C5	C12	H11	111.985
H6	C7	S8	119.149	S8	C5	C12	120.477
H9	C12	H10	107.776	H9	C12	H11	107.776
H10	C12	H11	107.384

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

using model chemistry: B3LYP/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	0.139
2	C	-0.048
3	H	0.135
4	C	-0.050
5	C	-0.281
6	H	0.163
7	C	-0.460
8	S	0.379
9	H	0.157
10	H	0.163
11	H	0.163
12	C	-0.460

	x	y	z	Total
	-0.850	0.678	0.000	1.087
CHELPG
AIM
ESP

	x	y	z
x	11.189	0.394	0.000
y	0.394	11.614	0.000
z	0.000	0.000	4.591

<r²>	182.630
(<r²>)^1/2	13.514

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

using model chemistry: B3LYP/6-31G

States and conformations

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