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	hartrees
Energy at 0K	-590.434230
Energy at 298.15K	-590.440779
HF Energy	-590.434230
Nuclear repulsion energy	274.299921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3070	1.88
2	A'	3355	3035	7.94
3	A'	3337	3019	9.54
4	A'	3241	2931	19.14
5	A'	3166	2864	35.66
6	A'	1737	1571	3.03
7	A'	1620	1466	7.85
8	A'	1607	1454	18.38
9	A'	1540	1393	2.14
10	A'	1494	1352	0.32
11	A'	1379	1247	8.97
12	A'	1253	1133	14.06
13	A'	1194	1080	0.73
14	A'	1119	1012	0.67
15	A'	1071	969	1.85
16	A'	911	824	16.78
17	A'	798	722	0.71
18	A'	709	641	3.80
19	A'	586	530	0.72
20	A'	324	293	1.02
21	A"	3215	2908	18.69
22	A"	1598	1445	7.58
23	A"	1161	1050	0.23
24	A"	1048	948	0.11
25	A"	949	859	12.88
26	A"	799	723	85.18
27	A"	618	559	0.00
28	A"	519	469	4.94
29	A"	254	230	3.55
30	A"	122	110	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.369	-1.535	0.000
C2	-1.423	-1.031	0.000
H3	-2.111	1.074	0.000
C4	-1.280	0.396	0.000
C5	0.000	0.807	0.000
H6	-0.063	-2.721	0.000
C7	-0.242	-1.667	0.000
S8	1.071	-0.552	0.000
H9	-0.306	2.909	0.000
H10	1.128	2.408	0.875
H11	1.128	2.408	-0.875
C12	0.521	2.212	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0717	2.6222	2.2168	3.3308	2.5924	2.1303	3.5775	4.8995	5.3424	5.3424	4.7318
C2	1.0717		2.2152	1.4344	2.3242	2.1687	1.3409	2.5395	4.0954	4.3704	4.3704	3.7809
H3	2.6222	2.2152		1.0725	2.1281	4.3124	3.3179	3.5741	2.5738	3.6109	3.6109	2.8673
C4	2.2168	1.4344	1.0725		1.3445	3.3462	2.3098	2.5357	2.6952	3.2580	3.2580	2.5576
C5	3.3308	2.3242	2.1281	1.3445		3.5280	2.4857	1.7305	2.1246	2.1455	2.1455	1.4987
H6	2.5924	2.1687	4.3124	3.3462	3.5280		1.0687	2.4472	5.6351	5.3375	5.3375	4.9672
C7	2.1303	1.3409	3.3179	2.3098	2.4857	1.0687		1.7229	4.5768	4.3876	4.3876	3.9536
S8	3.5775	2.5395	3.5741	2.5357	1.7305	2.4472	1.7229		3.7255	3.0874	3.0874	2.8187
H9	4.8995	4.0954	2.5738	2.6952	2.1246	5.6351	4.5768	3.7255		1.7536	1.7536	1.0815
H10	5.3424	4.3704	3.6109	3.2580	2.1455	5.3375	4.3876	3.0874	1.7536		1.7508	1.0834
H11	5.3424	4.3704	3.6109	3.2580	2.1455	5.3375	4.3876	3.0874	1.7536	1.7508		1.0834
C12	4.7318	3.7809	2.8673	2.5576	1.4987	4.9672	3.9536	2.8187	1.0815	1.0834	1.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.748	H1	C2	C7	123.631
C2	C4	H3	123.525	C2	C4	C5	113.473
C2	C7	H6	127.968	C2	C7	S8	111.360
H3	C4	C5	123.001	C4	C2	C7	112.621
C4	C5	S8	110.471	C4	C5	C12	128.108
C5	S8	C7	92.074	C5	C12	H9	109.800
C5	C12	H10	111.365	C5	C12	H11	111.365
H6	C7	S8	120.672	S8	C5	C12	121.421
H9	C12	H10	108.194	H9	C12	H11	108.194
H10	C12	H11	107.807

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

using model chemistry: HF/daug-cc-pVTZ

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	0.436
2	C	-0.180
3	H	0.595
4	C	-1.747
5	C	1.701
6	H	0.619
7	C	-0.446
8	S	-0.262
9	H	0.086
10	H	0.324
11	H	0.324
12	C	-1.449

	x	y	z	Total
	-0.683	0.600	0.000	0.909
CHELPG
AIM
ESP

	x	y	z
x	12.445	0.390	0.000
y	0.390	12.569	0.000
z	0.000	0.000	7.706

<r²>	176.132
(<r²>)^1/2	13.271

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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