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	hartrees
Energy at 0K	-590.076909
Energy at 298.15K	-590.083025
Nuclear repulsion energy	266.945999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3179	0.86
2	A'	3234	3168	1.03
3	A'	3168	3104	2.34
4	A'	3090	3028	9.26
5	A'	2982	2922	25.05
6	A'	1610	1578	3.25
7	A'	1511	1480	14.32
8	A'	1468	1438	8.73
9	A'	1411	1382	11.56
10	A'	1397	1369	1.13
11	A'	1239	1214	5.87
12	A'	1164	1141	3.54
13	A'	1095	1073	4.49
14	A'	1008	987	12.75
15	A'	949	930	1.67
16	A'	833	816	19.24
17	A'	788	772	2.13
18	A'	655	642	1.19
19	A'	539	528	0.76
20	A'	316	309	0.98
21	A"	3054	2992	12.31
22	A"	1464	1434	12.91
23	A"	1057	1035	12.38
24	A"	885	867	0.10
25	A"	763	748	92.37
26	A"	689	675	5.59
27	A"	606	593	16.57
28	A"	451	441	0.04
29	A"	233	228	3.42
30	A"	114	112	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.827	0.000
C2	-1.257	0.306	0.000
C3	0.000	0.994	0.000
C4	1.063	0.133	0.000
H5	-1.935	-1.806	0.000
C6	-1.151	-1.053	0.000
S7	0.553	-1.574	0.000
H8	1.185	2.791	0.000
H9	-0.353	2.926	0.888
H10	-0.353	2.926	-0.888
C11	0.128	2.477	0.000
H12	2.126	0.370	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0933	2.2242	3.3541	2.6490	2.1618	3.6662	3.9289	2.9446	2.9446	2.8683	4.3676
C2	1.0933		1.4327	2.3267	2.2190	1.3631	2.6092	3.4837	2.9101	2.9101	2.5751	3.3830
C3	2.2242	1.4327		1.3686	3.4042	2.3484	2.6265	2.1522	2.1554	2.1554	1.4884	2.2155
C4	3.3541	2.3267	1.3686		3.5710	2.5118	1.7809	2.6608	3.2555	3.2555	2.5240	1.0884
H5	2.6490	2.2190	3.4042	3.5710		1.0877	2.4989	5.5561	5.0684	5.0684	4.7547	4.6073
C6	2.1618	1.3631	2.3484	2.5118	1.0877		1.7816	4.4978	4.1541	4.1541	3.7546	3.5722
S7	3.6662	2.6092	2.6265	1.7809	2.4989	1.7816		4.4097	4.6749	4.6749	4.0727	2.5001
H8	3.9289	3.4837	2.1522	2.6608	5.5561	4.4978	4.4097		1.7816	1.7816	1.1024	2.5970
H9	2.9446	2.9101	2.1554	3.2555	5.0684	4.1541	4.6749	1.7816		1.7764	1.1056	3.6698
H10	2.9446	2.9101	2.1554	3.2555	5.0684	4.1541	4.6749	1.7816	1.7764		1.1056	3.6698
C11	2.8683	2.5751	1.4884	2.5240	4.7547	3.7546	4.0727	1.1024	1.1056	1.1056		2.9033
H12	4.3676	3.3830	2.2155	1.0884	4.6073	3.5722	2.5001	2.5970	3.6698	3.6698	2.9033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.840	H1	C2	C6	122.916
C2	C3	C4	112.294	C2	C3	C11	123.646
C2	C6	H5	129.413	C2	C6	S7	111.444
C3	C2	C6	114.245	C3	C4	S7	112.347
C3	C4	H12	128.403	C3	C11	H8	111.478
C3	C11	H9	111.528	C3	C11	H10	111.528
C4	C3	C11	124.060	C4	S7	C6	89.670
H5	C6	S7	119.143	S7	C4	H12	119.250
H8	C11	H9	107.583	H8	C11	H10	107.583
H9	C11	H10	106.903

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

using model chemistry: LSDA/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	0.163
2	C	-0.045
3	C	0.190
4	C	-0.547
5	H	0.193
6	C	-0.527
7	S	0.419
8	H	0.175
9	H	0.188
10	H	0.188
11	C	-0.582
12	H	0.185

	x	y	z	Total
	-0.497	1.223	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	10.368	-0.430	0.000
y	-0.430	12.487	0.000
z	0.000	0.000	4.722

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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