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	hartrees
Energy at 0K	-592.351840
Energy at 298.15K	-592.358077
Nuclear repulsion energy	270.790883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3132	0.63
2	A'	3263	3122	0.74
3	A'	3223	3084	4.53
4	A'	3144	3008	15.78
5	A'	3052	2920	31.67
6	A'	1618	1548	3.73
7	A'	1504	1438	13.91
8	A'	1474	1410	3.07
9	A'	1432	1370	6.30
10	A'	1410	1349	0.17
11	A'	1261	1207	3.02
12	A'	1188	1137	2.33
13	A'	1109	1061	4.41
14	A'	1013	969	9.51
15	A'	956	915	2.90
16	A'	882	844	18.26
17	A'	853	816	8.66
18	A'	674	645	0.40
19	A'	552	528	0.34
20	A'	322	308	0.99
21	A"	3111	2976	18.27
22	A"	1486	1422	7.91
23	A"	1060	1014	2.88
24	A"	896	858	0.02
25	A"	775	742	83.62
26	A"	691	661	4.03
27	A"	606	579	14.19
28	A"	464	444	0.03
29	A"	235	225	4.00
30	A"	112	107	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.210	0.788	0.000
C2	-1.250	0.288	0.000
C3	0.000	0.979	0.000
C4	1.050	0.107	0.000
H5	-1.889	-1.817	0.000
C6	-1.115	-1.066	0.000
S7	0.538	-1.536	0.000
H8	1.177	2.776	0.000
H9	-0.347	2.908	0.881
H10	-0.347	2.908	-0.881
C11	0.131	2.470	0.000
H12	2.104	0.341	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0823	2.2179	3.3301	2.6245	2.1527	3.5985	3.9275	2.9569	2.9569	2.8825	4.3367
C2	1.0823		1.4280	2.3069	2.2002	1.3607	2.5538	3.4757	2.9081	2.9081	2.5823	3.3539
C3	2.2179	1.4280		1.3648	3.3748	2.3295	2.5716	2.1482	2.1488	2.1488	1.4970	2.1986
C4	3.3301	2.3069	1.3648		3.5136	2.4630	1.7207	2.6716	3.2514	3.2514	2.5356	1.0793
H5	2.6245	2.2002	3.3748	3.5136		1.0787	2.4441	5.5229	5.0483	5.0483	4.7396	4.5391
C6	2.1527	1.3607	2.3295	2.4630	1.0787		1.7190	4.4741	4.1426	4.1426	3.7495	3.5132
S7	3.5985	2.5538	2.5716	1.7207	2.4441	1.7190		4.3586	4.6158	4.6158	4.0265	2.4436
H8	3.9275	3.4757	2.1482	2.6716	5.5229	4.4741	4.3586		1.7652	1.7652	1.0904	2.6055
H9	2.9569	2.9081	2.1488	3.2514	5.0483	4.1426	4.6158	1.7652		1.7615	1.0933	3.6569
H10	2.9569	2.9081	2.1488	3.2514	5.0483	4.1426	4.6158	1.7652	1.7615		1.0933	3.6569
C11	2.8825	2.5823	1.4970	2.5356	4.7396	3.7495	4.0265	1.0904	1.0933	1.0933		2.9032
H12	4.3367	3.3539	2.1986	1.0793	4.5391	3.5132	2.4436	2.6055	3.6569	3.6569	2.9032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.553	H1	C2	C6	123.166
C2	C3	C4	111.358	C2	C3	C11	123.957
C2	C6	H5	128.467	C2	C6	S7	111.514
C3	C2	C6	113.280	C3	C4	S7	112.392
C3	C4	H12	127.817	C3	C11	H8	111.289
C3	C11	H9	111.152	C3	C11	H10	111.152
C4	C3	C11	124.685	C4	S7	C6	91.455
H5	C6	S7	120.019	S7	C4	H12	119.791
H8	C11	H9	107.871	H8	C11	H10	107.871
H9	C11	H10	107.330

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

using model chemistry: mPW1PW91/6-311G**

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	0.101
2	C	-0.070
3	C	-0.118
4	C	-0.291
5	H	0.149
6	C	-0.300
7	S	0.273
8	H	0.123
9	H	0.137
10	H	0.137
11	C	-0.276
12	H	0.137

	x	y	z	Total
	-0.336	0.883	0.000	0.945
CHELPG
AIM
ESP

	x	y	z
x	10.684	-0.500	0.000
y	-0.500	13.001	0.000
z	0.000	0.000	5.484

<r²>	186.492
(<r²>)^1/2	13.656

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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