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	hartrees
Energy at 0K	-592.321517
Energy at 298.15K	-592.327680
Nuclear repulsion energy	269.061330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3133	1.29
2	A'	3261	3124	1.38
3	A'	3212	3077	7.20
4	A'	3126	2995	17.97
5	A'	3041	2914	35.04
6	A'	1615	1547	2.24
7	A'	1526	1462	8.91
8	A'	1475	1413	5.93
9	A'	1446	1385	0.40
10	A'	1424	1364	3.74
11	A'	1269	1216	4.22
12	A'	1193	1143	2.10
13	A'	1120	1073	3.30
14	A'	1024	981	8.32
15	A'	951	911	2.72
16	A'	863	827	16.07
17	A'	831	796	6.56
18	A'	664	636	0.65
19	A'	544	521	0.68
20	A'	319	305	0.81
21	A"	3091	2961	22.72
22	A"	1514	1450	5.57
23	A"	1076	1031	3.51
24	A"	891	854	0.00
25	A"	779	747	65.25
26	A"	685	656	2.98
27	A"	608	583	8.71
28	A"	458	439	0.14
29	A"	234	224	2.36
30	A"	116	111	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.217	0.793	0.000
C2	-1.256	0.288	0.000
C3	0.000	0.984	0.000
C4	1.056	0.113	0.000
H5	-1.904	-1.821	0.000
C6	-1.124	-1.071	0.000
S7	0.545	-1.548	0.000
H8	1.176	2.796	0.000
H9	-0.353	2.927	0.882
H10	-0.353	2.927	-0.882
C11	0.127	2.485	0.000
H12	2.112	0.352	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0857	2.2255	3.3431	2.6323	2.1604	3.6204	3.9406	2.9683	2.9683	2.8912	4.3511
C2	1.0857		1.4362	2.3186	2.2061	1.3652	2.5716	3.4937	2.9256	2.9256	2.5960	3.3681
C3	2.2255	1.4362		1.3694	3.3905	2.3429	2.5903	2.1599	2.1623	2.1623	1.5056	2.2043
C4	3.3431	2.3186	1.3694		3.5357	2.4811	1.7374	2.6860	3.2683	3.2683	2.5474	1.0822
H5	2.6323	2.2061	3.3905	3.5357		1.0817	2.4642	5.5501	5.0722	5.0722	4.7607	4.5656
C6	2.1604	1.3652	2.3429	2.4811	1.0817		1.7362	4.4996	4.1662	4.1662	3.7696	3.5349
S7	3.6204	2.5716	2.5903	1.7374	2.4642	1.7362		4.3894	4.6483	4.6483	4.0541	2.4621
H8	3.9406	3.4937	2.1599	2.6860	5.5501	4.4996	4.3894		1.7699	1.7699	1.0943	2.6171
H9	2.9683	2.9256	2.1623	3.2683	5.0722	4.1662	4.6483	1.7699		1.7650	1.0974	3.6716
H10	2.9683	2.9256	2.1623	3.2683	5.0722	4.1662	4.6483	1.7699	1.7650		1.0974	3.6716
C11	2.8912	2.5960	1.5056	2.5474	4.7607	3.7696	4.0541	1.0943	1.0974	1.0974		2.9133
H12	4.3511	3.3681	2.2043	1.0822	4.5656	3.5349	2.4621	2.6171	3.6716	3.6716	2.9133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.280	H1	C2	C6	123.234
C2	C3	C4	111.447	C2	C3	C11	123.857
C2	C6	H5	128.362	C2	C6	S7	111.468
C3	C2	C6	113.486	C3	C4	S7	112.432
C3	C4	H12	127.703	C3	C11	H8	111.369
C3	C11	H9	111.378	C3	C11	H10	111.378
C4	C3	C11	124.695	C4	S7	C6	91.166
H5	C6	S7	120.170	S7	C4	H12	119.865
H8	C11	H9	107.721	H8	C11	H10	107.721
H9	C11	H10	107.064

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.135
2	C	-0.119
3	C	0.188
4	C	-0.396
5	H	0.172
6	C	-0.348
7	S	0.244
8	H	0.155
9	H	0.162
10	H	0.162
11	C	-0.520
12	H	0.165

	x	y	z	Total
	-0.372	0.901	0.000	0.974
CHELPG
AIM
ESP

	x	y	z
x	10.259	-0.446	0.000
y	-0.446	12.412	0.000
z	0.000	0.000	4.978

<r²>	188.387
(<r²>)^1/2	13.725

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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