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	hartrees
Energy at 0K	-590.358955
Energy at 298.15K	-590.365546
Nuclear repulsion energy	271.549140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3082	2.89
2	A'	3394	3073	2.64
3	A'	3349	3032	7.80
4	A'	3251	2943	23.42
5	A'	3166	2866	37.89
6	A'	1763	1596	3.51
7	A'	1616	1463	11.20
8	A'	1593	1443	6.80
9	A'	1541	1395	0.70
10	A'	1514	1371	6.17
11	A'	1363	1234	3.97
12	A'	1266	1147	1.71
13	A'	1197	1084	2.01
14	A'	1091	988	7.21
15	A'	1000	905	2.75
16	A'	917	831	10.31
17	A'	884	800	21.21
18	A'	705	638	1.19
19	A'	576	521	1.42
20	A'	339	307	0.95
21	A"	3218	2914	28.77
22	A"	1601	1449	4.51
23	A"	1159	1049	2.10
24	A"	1033	936	0.26
25	A"	890	806	56.43
26	A"	803	727	10.21
27	A"	659	597	9.02
28	A"	491	445	0.07
29	A"	252	228	1.86
30	A"	141	128	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.208	0.749	0.000
C2	-1.252	0.259	0.000
C3	0.000	0.971	0.000
C4	1.045	0.126	0.000
H5	-1.868	-1.821	0.000
C6	-1.101	-1.074	0.000
S7	0.557	-1.525	0.000
H8	1.129	2.798	0.000
H9	-0.390	2.893	0.876
H10	-0.390	2.893	-0.876
C11	0.096	2.471	0.000
H12	2.086	0.379	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0745	2.2195	3.3127	2.5924	2.1326	3.5804	3.9165	2.9444	2.9444	2.8769	4.3101
C2	1.0745		1.4403	2.3011	2.1693	1.3414	2.5408	3.4809	2.9065	2.9065	2.5908	3.3400
C3	2.2195	1.4403		1.3441	3.3594	2.3228	2.5578	2.1476	2.1478	2.1478	1.5035	2.1682
C4	3.3127	2.3011	1.3441		3.5042	2.4595	1.7222	2.6728	3.2378	3.2378	2.5303	1.0709
H5	2.5924	2.1693	3.3594	3.5042		1.0704	2.4430	5.5062	5.0173	5.0173	4.7206	4.5249
C6	2.1326	1.3414	2.3228	2.4595	1.0704		1.7187	4.4684	4.1243	4.1243	3.7422	3.5030
S7	3.5804	2.5408	2.5578	1.7222	2.4430	1.7187		4.3607	4.6029	4.6029	4.0234	2.4423
H8	3.9165	3.4809	2.1476	2.6728	5.5062	4.4684	4.3607		1.7567	1.7567	1.0839	2.6007
H9	2.9444	2.9065	2.1478	3.2378	5.0173	4.1243	4.6029	1.7567		1.7515	1.0867	3.6357
H10	2.9444	2.9065	2.1478	3.2378	5.0173	4.1243	4.6029	1.7567	1.7515		1.0867	3.6357
C11	2.8769	2.5908	1.5035	2.5303	4.7206	3.7422	4.0234	1.0839	1.0867	1.0867		2.8876
H12	4.3101	3.3400	2.1682	1.0709	4.5249	3.5030	2.4423	2.6007	3.6357	3.6357	2.8876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.241	H1	C2	C6	123.570
C2	C3	C4	111.421	C2	C3	C11	123.288
C2	C6	H5	127.821	C2	C6	S7	111.668
C3	C2	C6	113.189	C3	C4	S7	112.475
C3	C4	H12	127.388	C3	C11	H8	111.165
C3	C11	H9	111.011	C3	C11	H10	111.011
C4	C3	C11	125.292	C4	S7	C6	91.247
H5	C6	S7	120.511	S7	C4	H12	120.137
H8	C11	H9	108.057	H8	C11	H10	108.057
H9	C11	H10	107.388

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

using model chemistry: HF/6-31G(2df,p)

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	0.149
2	C	-0.174
3	C	0.166
4	C	-0.275
5	H	0.176
6	C	-0.209
7	S	0.027
8	H	0.146
9	H	0.148
10	H	0.148
11	C	-0.473
12	H	0.169

	x	y	z	Total
	-0.538	1.119	0.000	1.241
CHELPG
AIM
ESP

	x	y	z
x	10.058	-0.640	0.000
y	-0.640	12.220	0.000
z	0.000	0.000	5.648

<r²>	185.844
(<r²>)^1/2	13.632

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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