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	hartrees
Energy at 0K	-592.314395
Energy at 298.15K	-592.320443
Nuclear repulsion energy	268.151443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3162	1.18
2	A'	3161	3151	1.44
3	A'	3114	3104	6.87
4	A'	3027	3018	18.69
5	A'	2951	2942	37.28
6	A'	1528	1524	3.00
7	A'	1461	1457	9.44
8	A'	1394	1390	2.73
9	A'	1382	1378	0.10
10	A'	1361	1356	3.69
11	A'	1222	1218	3.90
12	A'	1140	1137	2.63
13	A'	1078	1075	3.15
14	A'	986	983	7.43
15	A'	919	916	2.39
16	A'	823	821	15.08
17	A'	790	788	3.05
18	A'	643	641	0.40
19	A'	527	525	0.31
20	A'	316	315	0.80
21	A"	2988	2979	20.62
22	A"	1452	1447	5.35
23	A"	1033	1030	1.58
24	A"	854	852	0.39
25	A"	743	741	64.94
26	A"	654	652	2.67
27	A"	592	590	12.18
28	A"	450	449	0.04
29	A"	226	226	2.92
30	A"	110	109	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.220	0.798	0.000
C2	-1.258	0.292	0.000
C3	0.000	0.988	0.000
C4	1.061	0.112	0.000
H5	-1.909	-1.825	0.000
C6	-1.130	-1.073	0.000
S7	0.545	-1.555	0.000
H8	1.178	2.806	0.000
H9	-0.353	2.935	0.884
H10	-0.353	2.935	-0.884
C11	0.128	2.494	0.000
H12	2.119	0.346	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0872	2.2283	3.3523	2.6412	2.1654	3.6305	3.9473	2.9720	2.9720	2.8967	4.3627
C2	1.0872		1.4373	2.3259	2.2152	1.3714	2.5808	3.5002	2.9296	2.9296	2.6014	3.3772
C3	2.2283	1.4373		1.3761	3.3998	2.3508	2.6005	2.1660	2.1669	2.1669	1.5110	2.2142
C4	3.3523	2.3259	1.3761		3.5465	2.4916	1.7450	2.6957	3.2785	3.2785	2.5576	1.0833
H5	2.6412	2.2152	3.3998	3.5465		1.0826	2.4692	5.5655	5.0851	5.0851	4.7751	4.5761
C6	2.1654	1.3714	2.3508	2.4916	1.0826		1.7431	4.5138	4.1772	4.1772	3.7823	3.5457
S7	3.6305	2.5808	2.6005	1.7450	2.4692	1.7431		4.4058	4.6630	4.6630	4.0696	2.4678
H8	3.9473	3.5002	2.1660	2.6957	5.5655	4.5138	4.4058		1.7730	1.7730	1.0955	2.6331
H9	2.9720	2.9296	2.1669	3.2785	5.0851	4.1772	4.6630	1.7730		1.7672	1.0988	3.6871
H10	2.9720	2.9296	2.1669	3.2785	5.0851	4.1772	4.6630	1.7730	1.7672		1.0988	3.6871
C11	2.8967	2.6014	1.5110	2.5576	4.7751	3.7823	4.0696	1.0955	1.0988	1.0988		2.9283
H12	4.3627	3.3772	2.2142	1.0833	4.5761	3.5457	2.4678	2.6331	3.6871	3.6871	2.9283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.325	H1	C2	C6	123.049
C2	C3	C4	111.512	C2	C3	C11	123.830
C2	C6	H5	128.646	C2	C6	S7	111.364
C3	C2	C6	113.626	C3	C4	S7	112.323
C3	C4	H12	128.007	C3	C11	H8	111.411
C3	C11	H9	111.280	C3	C11	H10	111.280
C4	C3	C11	124.658	C4	S7	C6	91.175
H5	C6	S7	119.989	S7	C4	H12	119.670
H8	C11	H9	107.804	H8	C11	H10	107.804
H9	C11	H10	107.060

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

using model chemistry: BLYP/cc-pVTZ

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	0.093
2	C	-0.140
3	C	0.102
4	C	-0.189
5	H	0.103
6	C	-0.156
7	S	0.102
8	H	0.087
9	H	0.095
10	H	0.095
11	C	-0.291
12	H	0.099

	x	y	z	Total
	-0.279	0.810	0.000	0.857
CHELPG
AIM
ESP

<r²>	190.086
(<r²>)^1/2	13.787

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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