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	hartrees
Energy at 0K	-41.917717
Energy at 298.15K	-41.923854
Nuclear repulsion energy	106.346761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3158	2.45
2	A'	3231	3149	3.41
3	A'	3174	3093	10.50
4	A'	3087	3009	27.96
5	A'	2985	2909	50.57
6	A'	1583	1543	1.88
7	A'	1514	1475	12.92
8	A'	1460	1423	10.54
9	A'	1438	1401	1.60
10	A'	1382	1347	4.69
11	A'	1250	1218	8.48
12	A'	1173	1143	3.57
13	A'	1115	1086	3.31
14	A'	1019	993	7.91
15	A'	932	908	2.96
16	A'	809	788	19.96
17	A'	771	752	3.37
18	A'	639	623	1.29
19	A'	523	510	1.44
20	A'	314	306	0.98
21	A"	3053	2975	34.92
22	A"	1510	1472	9.27
23	A"	1075	1047	4.72
24	A"	919	896	0.62
25	A"	773	754	111.73
26	A"	696	679	2.59
27	A"	593	578	14.36
28	A"	432	421	0.01
29	A"	229	224	3.29
30	A"	121	118	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.185	0.182	0.000
C2	-1.163	-0.187	0.000
C3	0.000	0.698	0.000
C4	1.192	-0.002	0.000
H5	-1.516	-2.385	0.000
C6	-0.853	-1.530	0.000
S7	0.939	-1.800	0.000
H8	0.884	2.686	0.000
H9	-0.650	2.575	0.886
H10	-0.650	2.575	-0.886
C11	-0.107	2.216	0.000
H12	2.203	0.383	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0869	2.2449	3.3814	2.6523	2.1690	3.6996	3.9605	2.9778	2.9778	2.9081	4.3924
C2	1.0869		1.4611	2.3613	2.2257	1.3780	2.6491	3.5273	2.9457	2.9457	2.6251	3.4135
C3	2.2449	1.4611		1.3818	3.4350	2.3853	2.6683	2.1756	2.1751	2.1751	1.5222	2.2253
C4	3.3814	2.3613	1.3818		3.6065	2.5521	1.8152	2.7055	3.2889	3.2889	2.5702	1.0823
H5	2.6523	2.2257	3.4350	3.6065		1.0819	2.5239	5.6097	5.1120	5.1120	4.8119	4.6358
C6	2.1690	1.3780	2.3853	2.5521	1.0819		1.8122	4.5594	4.2043	4.2043	3.8197	3.6051
S7	3.6996	2.6491	2.6683	1.8152	2.5239	1.8122		4.4859	4.7380	4.7380	4.1499	2.5222
H8	3.9605	3.5273	2.1756	2.7055	5.6097	4.5594	4.4859		1.7746	1.7746	1.0961	2.6538
H9	2.9778	2.9457	2.1751	3.2889	5.1120	4.2043	4.7380	1.7746		1.7715	1.0993	3.7051
H10	2.9778	2.9457	2.1751	3.2889	5.1120	4.2043	4.7380	1.7746	1.7715		1.0993	3.7051
C11	2.9081	2.6251	1.5222	2.5702	4.8119	3.8197	4.1499	1.0961	1.0993	1.0993		2.9486
H12	4.3924	3.4135	2.2253	1.0823	4.6358	3.6051	2.5222	2.6538	3.7051	3.7051	2.9486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.868	H1	C2	C6	122.844
C2	C3	C4	112.292	C2	C3	C11	123.261
C2	C6	H5	129.202	C2	C6	S7	111.554
C3	C2	C6	114.288	C3	C4	S7	112.441
C3	C4	H12	128.722	C3	C11	H8	111.352
C3	C11	H9	111.113	C3	C11	H10	111.113
C4	C3	C11	124.447	C4	S7	C6	89.425
H5	C6	S7	119.244	S7	C4	H12	118.837
H8	C11	H9	107.861	H8	C11	H10	107.861
H9	C11	H10	107.365

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

using model chemistry: B3LYP/CEP-121G

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	0.184
2	C	-0.007
3	C	0.457
4	C	-0.623
5	H	0.183
6	C	-0.508
7	S	0.293
8	H	0.163
9	H	0.165
10	H	0.165
11	C	-0.664
12	H	0.193

	x	y	z	Total
	-0.716	1.185	0.000	1.385
CHELPG
AIM
ESP

	x	y	z
x	11.471	-0.818	0.000
y	-0.818	13.243	0.000
z	0.000	0.000	5.749

<r²>	137.649
(<r²>)^1/2	11.732

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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