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	hartrees
Energy at 0K	-204.191654
Energy at 298.15K	-204.197816
Nuclear repulsion energy	188.539067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3172	1.56
2	A'	3288	3160	1.29
3	A'	3225	3100	5.38
4	A'	3142	3020	23.46
5	A'	3037	2920	38.26
6	A'	1610	1547	2.46
7	A'	1521	1462	16.54
8	A'	1484	1427	8.00
9	A'	1448	1392	6.63
10	A'	1403	1348	5.55
11	A'	1265	1216	6.30
12	A'	1191	1145	2.98
13	A'	1127	1083	6.23
14	A'	1029	989	9.46
15	A'	948	911	3.44
16	A'	818	786	22.08
17	A'	781	751	4.03
18	A'	648	623	1.71
19	A'	533	513	1.43
20	A'	319	306	1.30
21	A"	3109	2989	28.78
22	A"	1515	1456	13.01
23	A"	1083	1041	11.68
24	A"	933	897	0.21
25	A"	797	766	115.21
26	A"	722	694	7.93
27	A"	617	593	22.07
28	A"	444	427	0.00
29	A"	235	226	4.30
30	A"	120	115	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.137	-0.016	0.000
C2	-1.093	-0.316	0.000
C3	0.000	0.640	0.000
C4	1.230	0.021	0.000
H5	-1.298	-2.525	0.000
C6	-0.692	-1.630	0.000
S7	1.099	-1.775	0.000
H8	0.748	2.675	0.000
H9	-0.773	2.459	0.885
H10	-0.773	2.459	-0.885
C11	-0.207	2.138	0.000
H12	2.211	0.476	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0860	2.2354	3.3676	2.6461	2.1663	3.6833	3.9454	2.9613	2.9613	2.8925	4.3759
C2	1.0860		1.4519	2.3479	2.2192	1.3744	2.6335	3.5122	2.9300	2.9300	2.6093	3.3978
C3	2.2354	1.4519		1.3773	3.4209	2.3733	2.6529	2.1685	2.1658	2.1658	1.5129	2.2172
C4	3.3676	2.3479	1.3773		3.5881	2.5345	1.8003	2.6979	3.2775	3.2775	2.5594	1.0811
H5	2.6461	2.2192	3.4209	3.5881		1.0805	2.5116	5.5885	5.0895	5.0895	4.7897	4.6172
C6	2.1663	1.3744	2.3733	2.5345	1.0805		1.7975	4.5401	4.1848	4.1848	3.7999	3.5870
S7	3.6833	2.6335	2.6529	1.8003	2.5116	1.7975		4.4638	4.7131	4.7131	4.1254	2.5102
H8	3.9454	3.5122	2.1685	2.6979	5.5885	4.5401	4.4638		1.7731	1.7731	1.0956	2.6416
H9	2.9613	2.9300	2.1658	3.2775	5.0895	4.1848	4.7131	1.7731		1.7704	1.0985	3.6908
H10	2.9613	2.9300	2.1658	3.2775	5.0895	4.1848	4.7131	1.7731	1.7704		1.0985	3.6908
C11	2.8925	2.6093	1.5129	2.5594	4.7897	3.7999	4.1254	1.0956	1.0985	1.0985		2.9346
H12	4.3759	3.3978	2.2172	1.0811	4.6172	3.5870	2.5102	2.6416	3.6908	3.6908	2.9346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.826	H1	C2	C6	122.977
C2	C3	C4	112.143	C2	C3	C11	123.288
C2	C6	H5	128.983	C2	C6	S7	111.563
C3	C2	C6	114.197	C3	C4	S7	112.526
C3	C4	H12	128.407	C3	C11	H8	111.474
C3	C11	H9	111.073	C3	C11	H10	111.073
C4	C3	C11	124.570	C4	S7	C6	89.572
H5	C6	S7	119.454	S7	C4	H12	119.067
H8	C11	H9	107.832	H8	C11	H10	107.832
H9	C11	H10	107.377

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

using model chemistry: B3LYP/LANL2DZ

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	0.245
2	C	-0.244
3	C	0.528
4	C	-0.695
5	H	0.254
6	C	-0.500
7	S	0.240
8	H	0.211
9	H	0.216
10	H	0.216
11	C	-0.734
12	H	0.262

	x	y	z	Total
	-0.803	1.153	0.000	1.405
CHELPG
AIM
ESP

	x	y	z
x	10.638	-0.741	0.000
y	-0.741	12.035	0.000
z	0.000	0.000	4.391

<r²>	158.407
(<r²>)^1/2	12.586

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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