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	hartrees
Energy at 0K	-41.913718
Energy at 298.15K	-41.919812
Nuclear repulsion energy	107.381818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3126	1.16
2	A'	3259	3119	0.77
3	A'	3218	3080	4.06
4	A'	3178	3042	20.33
5	A'	3076	2944	36.28
6	A'	1617	1547	3.24
7	A'	1505	1441	13.49
8	A'	1476	1413	2.68
9	A'	1437	1375	6.22
10	A'	1400	1340	0.24
11	A'	1236	1183	2.25
12	A'	1178	1128	1.64
13	A'	1084	1037	4.93
14	A'	994	952	9.70
15	A'	937	897	3.89
16	A'	876	839	10.74
17	A'	851	815	12.43
18	A'	650	622	0.32
19	A'	533	510	0.20
20	A'	298	285	0.90
21	A"	3154	3019	25.15
22	A"	1479	1416	8.59
23	A"	1040	995	7.30
24	A"	914	875	0.80
25	A"	796	762	100.23
26	A"	710	679	10.02
27	A"	577	553	14.06
28	A"	452	433	0.16
29	A"	229	219	4.47
30	A"	114	109	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.240	0.799	0.000
C2	-1.270	0.297	0.000
C3	0.000	0.996	0.000
C4	1.067	0.099	0.000
H5	-1.911	-1.843	0.000
C6	-1.129	-1.085	0.000
S7	0.540	-1.555	0.000
H8	1.199	2.809	0.000
H9	-0.339	2.949	0.888
H10	-0.339	2.949	-0.888
C11	0.141	2.506	0.000
H12	2.131	0.331	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0919	2.2482	3.3799	2.6626	2.1873	3.6427	3.9828	3.0042	3.0042	2.9298	4.3961
C2	1.0919		1.4497	2.3455	2.2338	1.3890	2.5896	3.5224	2.9483	2.9483	2.6220	3.4017
C3	2.2482	1.4497		1.3936	3.4221	2.3673	2.6070	2.1738	2.1727	2.1727	1.5174	2.2327
C4	3.3799	2.3455	1.3936		3.5556	2.4950	1.7358	2.7130	3.2997	3.2997	2.5791	1.0893
H5	2.6626	2.2338	3.4221	3.5556		1.0893	2.4685	5.5959	5.1213	5.1213	4.8095	4.5900
C6	2.1873	1.3890	2.3673	2.4950	1.0893		1.7341	4.5368	4.2059	4.2059	3.8095	3.5545
S7	3.6427	2.5896	2.6070	1.7358	2.4685	1.7341		4.4131	4.6742	4.6742	4.0808	2.4671
H8	3.9828	3.5224	2.1738	2.7130	5.5959	4.5368	4.4131		1.7814	1.7814	1.1000	2.6478
H9	3.0042	2.9483	2.1727	3.2997	5.1213	4.2059	4.6742	1.7814		1.7769	1.1027	3.7077
H10	3.0042	2.9483	2.1727	3.2997	5.1213	4.2059	4.6742	1.7814	1.7769		1.1027	3.7077
C11	2.9298	2.6220	1.5174	2.5791	4.8095	3.8095	4.0808	1.1000	1.1027	1.1027		2.9485
H12	4.3961	3.4017	2.2327	1.0893	4.5900	3.5545	2.4671	2.6478	3.7077	3.7077	2.9485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.782	H1	C2	C6	123.232
C2	C3	C4	111.144	C2	C3	C11	124.166
C2	C6	H5	128.262	C2	C6	S7	111.551
C3	C2	C6	112.986	C3	C4	S7	112.371
C3	C4	H12	127.691	C3	C11	H8	111.307
C3	C11	H9	111.055	C3	C11	H10	111.055
C4	C3	C11	124.690	C4	S7	C6	91.948
H5	C6	S7	120.187	S7	C4	H12	119.937
H8	C11	H9	107.947	H8	C11	H10	107.947
H9	C11	H10	107.365

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

using model chemistry: B1B95/CEP-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	0.331
2	C	-0.055
3	C	-0.155
4	C	-0.287
5	H	0.317
6	C	-0.441
7	S	-0.064
8	H	0.167
9	H	0.144
10	H	0.144
11	C	-0.437
12	H	0.336

	x	y	z
x	10.563	-0.480	0.000
y	-0.480	12.965	0.000
z	0.000	0.000	5.051

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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