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	hartrees
Energy at 0K	-591.909344
Energy at 298.15K	-591.915341
Nuclear repulsion energy	270.365842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3171	0.70
2	A	3152	3134	5.06
3	A	3135	3117	7.07
4	A	3065	3047	8.28
5	A	2966	2949	32.74
6	A	1555	1545	2.99
7	A	1472	1464	7.19
8	A	1415	1406	6.12
9	A	1346	1338	0.06
10	A	1334	1327	1.36
11	A	1199	1192	9.17
12	A	1156	1150	10.16
13	A	1049	1043	3.07
14	A	1030	1024	4.42
15	A	951	946	2.01
16	A	830	826	10.94
17	A	730	726	0.26
18	A	656	652	1.44
19	A	537	534	0.50
20	A	296	294	0.82
21	A	3031	3013	11.02
22	A	1397	1389	8.15
23	A	1003	997	1.38
24	A	865	860	0.18
25	A	790	785	10.29
26	A	667	663	52.06
27	A	557	553	0.44
28	A	459	456	5.56
29	A	225	223	2.56
30	A	97	97	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-2.412	-1.562	0.000
C2	-1.448	-1.037	0.000
H3	-2.163	1.084	0.000
C4	-1.312	0.388	0.000
C5	0.000	0.822	0.000
H6	-0.029	-2.763	0.000
C7	-0.233	-1.687	0.000
S8	1.090	-0.554	0.000
H9	-0.320	2.943	0.000
H10	1.149	2.440	0.894
H11	1.149	2.440	-0.894
C12	0.525	2.227	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0980	2.6580	2.2391	3.3921	2.6690	2.1829	3.6445	4.9670	5.4311	5.4311	4.7948
C2	1.0980		2.2384	1.4318	2.3570	2.2346	1.3778	2.5835	4.1366	4.4308	4.4308	3.8146
H3	2.6580	2.2384		1.0988	2.1783	4.3995	3.3767	3.6415	2.6171	3.6879	3.6879	2.9208
C4	2.2391	1.4318	1.0988		1.3824	3.4028	2.3390	2.5802	2.7405	3.3264	3.3264	2.5999
C5	3.3921	2.3570	2.1783	1.3824		3.5861	2.5203	1.7556	2.1441	2.1757	2.1757	1.4998
H6	2.6690	2.2346	4.3995	3.4028	3.5861		1.0956	2.4768	5.7135	5.4094	5.4094	5.0215
C7	2.1829	1.3778	3.3767	2.3390	2.5203	1.0956		1.7419	4.6305	4.4429	4.4429	3.9871
S8	3.6445	2.5835	3.6415	2.5802	1.7556	2.4768	1.7419		3.7700	3.1249	3.1249	2.8379
H9	4.9670	4.1366	2.6171	2.7405	2.1441	5.7135	4.6305	3.7700		1.7910	1.7910	1.1073
H10	5.4311	4.4308	3.6879	3.3264	2.1757	5.4094	4.4429	3.1249	1.7910		1.7871	1.1100
H11	5.4311	4.4308	3.6879	3.3264	2.1757	5.4094	4.4429	3.1249	1.7910	1.7871		1.1100
C12	4.7948	3.8146	2.9208	2.5999	1.4998	5.0215	3.9871	2.8379	1.1073	1.1100	1.1100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.003	H1	C2	C7	123.301
C2	C4	H3	123.863	C2	C4	C5	113.758
C2	C7	H6	128.868	C2	C7	S8	111.279
H3	C4	C5	122.379	C4	C2	C7	112.697
C4	C5	S8	110.056	C4	C5	C12	128.816
C5	S8	C7	92.211	C5	C12	H9	109.740
C5	C12	H10	112.094	C5	C12	H11	112.094
H6	C7	S8	119.853	S8	C5	C12	121.128
H9	C12	H10	107.748	H9	C12	H11	107.748
H10	C12	H11	107.217

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.016
2	C	0.055
3	H	-0.025
4	C	0.047
5	C	-0.249
6	H	0.019
7	C	-0.129
8	S	0.128
9	H	0.042
10	H	0.057
11	H	0.057
12	C	0.017

	x	y	z	Total
	-0.266	0.568	0.000	0.627
CHELPG
AIM
ESP

	x	y	z
x	11.752	0.585	0.000
y	0.585	12.825	0.000
z	0.000	0.000	5.055

<r²>	179.628
(<r²>)^1/2	13.403

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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