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	hartrees
Energy at 0K	-592.201529
Energy at 298.15K	-592.207509
HF Energy	-592.201529
Nuclear repulsion energy	266.850493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3160	1.98
2	A'	3177	3151	2.09
3	A'	3126	3101	9.12
4	A'	3042	3018	19.71
5	A'	2960	2936	39.55
6	A'	1550	1538	2.00
7	A'	1487	1475	7.53
8	A'	1420	1408	4.87
9	A'	1407	1396	0.85
10	A'	1376	1365	3.10
11	A'	1229	1219	4.58
12	A'	1155	1145	2.39
13	A'	1089	1080	2.95
14	A'	997	989	8.16
15	A'	921	914	2.62
16	A'	824	817	15.85
17	A'	790	784	3.43
18	A'	639	634	0.64
19	A'	525	521	0.69
20	A'	312	310	0.77
21	A"	3003	2979	25.47
22	A"	1478	1466	4.83
23	A"	1046	1037	3.21
24	A"	845	838	0.15
25	A"	743	737	60.87
26	A"	646	641	1.14
27	A"	588	583	7.94
28	A"	441	438	0.30
29	A"	227	225	2.18
30	A"	113	112	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.234	0.796	0.000
C2	-1.267	0.287	0.000
C3	0.000	0.994	0.000
C4	1.063	0.115	0.000
H5	-1.911	-1.838	0.000
C6	-1.127	-1.081	0.000
S7	0.555	-1.561	0.000
H8	1.170	2.830	0.000
H9	-0.369	2.948	0.888
H10	-0.369	2.948	-0.888
C11	0.117	2.507	0.000
H12	2.125	0.357	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0928	2.2431	3.3669	2.6532	2.1793	3.6516	3.9656	2.9834	2.9834	2.9085	4.3815
C2	1.0928		1.4509	2.3365	2.2204	1.3758	2.5953	3.5219	2.9454	2.9454	2.6164	3.3931
C3	2.2431	1.4509		1.3794	3.4163	2.3619	2.6146	2.1769	2.1779	2.1779	1.5180	2.2185
C4	3.3669	2.3365	1.3794		3.5580	2.4959	1.7515	2.7168	3.2963	3.2963	2.5726	1.0895
H5	2.6532	2.2204	3.4163	3.5580		1.0892	2.4815	5.5927	5.1060	5.1060	4.7953	4.5948
C6	2.1793	1.3758	2.3619	2.4959	1.0892		1.7492	4.5360	4.1954	4.1954	3.7986	3.5567
S7	3.6516	2.5953	2.6146	1.7515	2.4815	1.7492		4.4338	4.6878	4.6878	4.0920	2.4794
H8	3.9656	3.5219	2.1769	2.7168	5.5927	4.5360	4.4338		1.7805	1.7805	1.1010	2.6504
H9	2.9834	2.9454	2.1779	3.2963	5.1060	4.1954	4.6878	1.7805		1.7751	1.1038	3.7042
H10	2.9834	2.9454	2.1779	3.2963	5.1060	4.1954	4.6878	1.7805	1.7751		1.1038	3.7042
C11	2.9085	2.6164	1.5180	2.5726	4.7953	3.7986	4.0920	1.1010	1.1038	1.1038		2.9418
H12	4.3815	3.3931	2.2185	1.0895	4.5948	3.5567	2.4794	2.6504	3.7042	3.7042	2.9418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.112	H1	C2	C6	123.565
C2	C3	C4	111.263	C2	C3	C11	123.580
C2	C6	H5	128.138	C2	C6	S7	111.745
C3	C2	C6	113.322	C3	C4	S7	112.716
C3	C4	H12	127.555	C3	C11	H8	111.450
C3	C11	H9	111.358	C3	C11	H10	111.358
C4	C3	C11	125.158	C4	S7	C6	90.954
H5	C6	S7	120.117	S7	C4	H12	119.729
H8	C11	H9	107.713	H8	C11	H10	107.713
H9	C11	H10	107.036

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

using model chemistry: BLYP/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	0.106
2	C	-0.096
3	C	0.223
4	C	-0.369
5	H	0.146
6	C	-0.316
7	S	0.224
8	H	0.141
9	H	0.148
10	H	0.148
11	C	-0.495
12	H	0.140

	x	y	z	Total
	-0.345	0.885	0.000	0.950
CHELPG
AIM
ESP

	x	y	z
x	10.574	-0.403	0.000
y	-0.403	12.875	0.000
z	0.000	0.000	5.027

<r²>	191.109
(<r²>)^1/2	13.824

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

using model chemistry: BLYP/6-31G*

States and conformations

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