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	hartrees
Energy at 0K	-590.433914
Energy at 298.15K	-590.440485
Nuclear repulsion energy	274.288186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3091	1.91
2	A	3355	3054	7.98
3	A	3338	3039	9.54
4	A	3240	2950	19.16
5	A	3166	2882	35.59
6	A	1739	1583	3.05
7	A	1622	1477	9.42
8	A	1608	1464	16.98
9	A	1540	1402	2.08
10	A	1494	1360	0.30
11	A	1378	1255	9.04
12	A	1253	1141	14.03
13	A	1194	1087	0.71
14	A	1119	1019	0.65
15	A	1071	975	1.86
16	A	910	829	16.70
17	A	797	726	0.74
18	A	708	645	3.86
19	A	586	533	0.72
20	A	324	295	1.02
21	A	3215	2927	18.63
22	A	1598	1455	7.60
23	A	1161	1057	0.23
24	A	1044	950	0.08
25	A	947	862	13.02
26	A	798	726	85.23
27	A	616	561	0.00
28	A	518	471	4.90
29	A	254	231	3.57
30	A	121	110	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.370	-1.533	0.000
C2	-1.424	-1.030	0.000
H3	-2.111	1.075	0.000
C4	-1.280	0.397	0.000
C5	0.000	0.807	0.000
H6	-0.065	-2.721	0.000
C7	-0.244	-1.667	0.000
S8	1.071	-0.553	0.000
H9	-0.302	2.910	0.000
H10	1.131	2.406	0.875
H11	1.131	2.406	-0.875
C12	0.523	2.211	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0717	2.6208	2.2165	3.3305	2.5929	2.1301	3.5777	4.9004	5.3418	5.3418	4.7315
C2	1.0717		2.2148	1.4346	2.3243	2.1685	1.3403	2.5397	4.0967	4.3701	4.3701	3.7810
H3	2.6208	2.2148		1.0724	2.1278	4.3120	3.3174	3.5743	2.5763	3.6119	3.6119	2.8684
C4	2.2165	1.4346	1.0724		1.3440	3.3462	2.3097	2.5358	2.6963	3.2578	3.2578	2.5577
C5	3.3305	2.3243	2.1278	1.3440		3.5284	2.4864	1.7313	2.1246	2.1450	2.1450	1.4984
H6	2.5929	2.1685	4.3120	3.3462	3.5284		1.0686	2.4473	5.6358	5.3365	5.3365	4.9669
C7	2.1301	1.3403	3.3174	2.3097	2.4864	1.0686		1.7236	4.5777	4.3871	4.3871	3.9537
S8	3.5777	2.5397	3.5743	2.5358	1.7313	2.4473	1.7236		3.7257	3.0863	3.0863	2.8182
H9	4.9004	4.0967	2.5763	2.6963	2.1246	5.6358	4.5777	3.7257		1.7537	1.7537	1.0816
H10	5.3418	4.3701	3.6119	3.2578	2.1450	5.3365	4.3871	3.0863	1.7537		1.7509	1.0834
H11	5.3418	4.3701	3.6119	3.2578	2.1450	5.3365	4.3871	3.0863	1.7537	1.7509		1.0834
C12	4.7315	3.7810	2.8684	2.5577	1.4984	4.9669	3.9537	2.8182	1.0816	1.0834	1.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.705	H1	C2	C7	123.660
C2	C4	H3	123.472	C2	C4	C5	113.499
C2	C7	H6	128.014	C2	C7	S8	111.357
H3	C4	C5	123.029	C4	C2	C7	112.635
C4	C5	S8	110.455	C4	C5	C12	128.187
C5	S8	C7	92.054	C5	C12	H9	109.820
C5	C12	H10	111.352	C5	C12	H11	111.352
H6	C7	S8	120.630	S8	C5	C12	121.357
H9	C12	H10	108.195	H9	C12	H11	108.195
H10	C12	H11	107.812

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

using model chemistry: HF/aug-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	0.474
2	C	-0.535
3	H	0.348
4	C	-1.060
5	C	0.986
6	H	0.516
7	C	-0.350
8	S	-0.361
9	H	0.259
10	H	0.307
11	H	0.307
12	C	-0.889

	x	y	z	Total
	-0.686	0.601	0.000	0.912
CHELPG
AIM
ESP

	x	y	z
x	12.438	0.388	0.000
y	0.388	12.549	0.000
z	0.000	0.000	7.708

<r²>	176.138
(<r²>)^1/2	13.272

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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