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	hartrees
Energy at 0K	-592.330142
Energy at 298.15K	-592.336297
Nuclear repulsion energy	273.742502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3136	0.95
2	A	3228	3100	6.05
3	A	3211	3083	7.91
4	A	3137	3012	12.51
5	A	3047	2926	30.54
6	A	1607	1543	3.09
7	A	1513	1452	8.51
8	A	1488	1429	9.76
9	A	1409	1353	0.16
10	A	1389	1334	0.78
11	A	1256	1206	11.06
12	A	1191	1144	12.03
13	A	1101	1057	2.60
14	A	1067	1025	4.13
15	A	991	952	1.33
16	A	864	829	14.90
17	A	757	727	0.19
18	A	679	652	1.96
19	A	553	531	0.68
20	A	301	289	0.83
21	A	3107	2983	14.68
22	A	1475	1416	9.17
23	A	1051	1009	0.82
24	A	906	870	0.20
25	A	828	795	13.02
26	A	700	672	76.62
27	A	570	547	0.16
28	A	473	454	6.61
29	A	232	223	3.63
30	A	90	86	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-2.376	-1.550	0.000
C2	-1.429	-1.031	0.000
H3	-2.132	1.069	0.000
C4	-1.295	0.383	0.000
C5	0.000	0.808	0.000
H6	-0.026	-2.726	0.000
C7	-0.228	-1.667	0.000
S8	1.076	-0.546	0.000
H9	-0.320	2.907	0.000
H10	1.127	2.416	0.881
H11	1.127	2.416	-0.881
C12	0.516	2.207	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0809	2.6304	2.2149	3.3483	2.6281	2.1520	3.5954	4.9084	5.3646	5.3646	4.7422
C2	1.0809		2.2141	1.4198	2.3289	2.2003	1.3591	2.5509	4.0904	4.3802	4.3802	3.7774
H3	2.6304	2.2141		1.0818	2.1477	4.3399	3.3333	3.5912	2.5809	3.6345	3.6345	2.8826
C4	2.2149	1.4198	1.0818		1.3635	3.3580	2.3113	2.5466	2.7057	3.2827	3.2827	2.5713
C5	3.3483	2.3289	2.1477	1.3635		3.5346	2.4860	1.7297	2.1223	2.1518	2.1518	1.4912
H6	2.6281	2.2003	4.3399	3.3580	3.5346		1.0780	2.4427	5.6402	5.3428	5.3428	4.9633
C7	2.1520	1.3591	3.3333	2.3113	2.4860	1.0780		1.7193	4.5746	4.3912	4.3912	3.9454
S8	3.5954	2.5509	3.5912	2.5466	1.7297	2.4427	1.7193		3.7240	3.0908	3.0908	2.8098
H9	4.9084	4.0904	2.5809	2.7057	2.1223	5.6402	4.5746	3.7240		1.7634	1.7634	1.0899
H10	5.3646	4.3802	3.6345	3.2827	2.1518	5.3428	4.3912	3.0908	1.7634		1.7628	1.0921
H11	5.3646	4.3802	3.6345	3.2827	2.1518	5.3428	4.3912	3.0908	1.7634	1.7628		1.0921
C12	4.7422	3.7774	2.8826	2.5713	1.4912	4.9633	3.9454	2.8098	1.0899	1.0921	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.116	H1	C2	C7	123.354
C2	C4	H3	123.963	C2	C4	C5	113.579
C2	C7	H6	128.698	C2	C7	S8	111.385
H3	C4	C5	122.459	C4	C2	C7	112.531
C4	C5	S8	110.268	C4	C5	C12	128.447
C5	S8	C7	92.237	C5	C12	H9	109.641
C5	C12	H10	111.873	C5	C12	H11	111.873
H6	C7	S8	119.917	S8	C5	C12	121.286
H9	C12	H10	107.835	H9	C12	H11	107.835
H10	C12	H11	107.614

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

using model chemistry: B1B95/6-311G**

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	0.109
2	C	-0.092
3	H	0.105
4	C	-0.054
5	C	-0.313
6	H	0.143
7	C	-0.307
8	S	0.271
9	H	0.131
10	H	0.144
11	H	0.144
12	C	-0.282

	x	y	z	Total
	-0.392	0.559	0.000	0.683
CHELPG
AIM
ESP

	x	y	z
x	11.727	0.421	0.000
y	0.421	12.184	0.000
z	0.000	0.000	5.454

<r²>	176.022
(<r²>)^1/2	13.267

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

using model chemistry: B1B95/6-311G**

States and conformations

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