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	hartrees
Energy at 0K	-590.213923
Energy at 298.15K	-590.220539
Nuclear repulsion energy	267.415900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3133	1.86
2	A'	3461	3124	1.73
3	A'	3392	3063	6.94
4	A'	3276	2958	22.54
5	A'	3187	2877	37.56
6	A'	1791	1617	1.30
7	A'	1666	1505	17.90
8	A'	1643	1483	8.66
9	A'	1587	1433	1.70
10	A'	1518	1371	4.82
11	A'	1390	1255	6.68
12	A'	1282	1157	2.52
13	A'	1231	1112	1.85
14	A'	1130	1021	6.12
15	A'	1016	918	2.38
16	A'	873	788	21.76
17	A'	839	758	8.86
18	A'	696	628	2.92
19	A'	572	517	3.16
20	A'	348	314	1.00
21	A"	3243	2928	29.30
22	A"	1643	1483	8.28
23	A"	1207	1089	8.21
24	A"	1102	995	1.24
25	A"	932	841	85.85
26	A"	850	768	27.49
27	A"	681	615	19.14
28	A"	476	430	0.99
29	A"	255	230	2.51
30	A"	139	125	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.211	0.769	0.000
C2	-1.262	0.270	0.000
C3	0.000	0.988	0.000
C4	1.059	0.161	0.000
H5	-1.906	-1.802	0.000
C6	-1.136	-1.064	0.000
S7	0.581	-1.567	0.000
H8	1.107	2.827	0.000
H9	-0.410	2.904	0.875
H10	-0.410	2.904	-0.875
C11	0.079	2.488	0.000
H12	2.094	0.419	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0718	2.2214	3.3257	2.5887	2.1247	3.6398	3.9042	2.9272	2.9272	2.8637	4.3190
C2	1.0718		1.4513	2.3233	2.1707	1.3408	2.6023	3.4852	2.9028	2.9028	2.5917	3.3591
C3	2.2214	1.4513		1.3439	3.3791	2.3458	2.6202	2.1468	2.1459	2.1459	1.5028	2.1701
C4	3.3257	2.3233	1.3439		3.5562	2.5139	1.7928	2.6672	3.2324	3.2324	2.5258	1.0669
H5	2.5887	2.1707	3.3791	3.5562		1.0665	2.4983	5.5237	5.0152	5.0152	4.7278	4.5759
C6	2.1247	1.3408	2.3458	2.5139	1.0665		1.7892	4.4918	4.1280	4.1280	3.7550	3.5548
S7	3.6398	2.6023	2.6202	1.7928	2.4983	1.7892		4.4259	4.6623	4.6623	4.0866	2.4971
H8	3.9042	3.4852	2.1468	2.6672	5.5237	4.4918	4.4259		1.7525	1.7525	1.0821	2.6030
H9	2.9272	2.9028	2.1459	3.2324	5.0152	4.1280	4.6623	1.7525		1.7504	1.0850	3.6345
H10	2.9272	2.9028	2.1459	3.2324	5.0152	4.1280	4.6623	1.7525	1.7504		1.0850	3.6345
C11	2.8637	2.5917	1.5028	2.5258	4.7278	3.7550	4.0866	1.0821	1.0850	1.0850		2.8886
H12	4.3190	3.3591	2.1701	1.0669	4.5759	3.5548	2.4971	2.6030	3.6345	3.6345	2.8886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.685	H1	C2	C6	123.058
C2	C3	C4	112.384	C2	C3	C11	122.638
C2	C6	H5	128.402	C2	C6	S7	111.687
C3	C2	C6	114.257	C3	C4	S7	112.522
C3	C4	H12	127.991	C3	C11	H8	111.266
C3	C11	H9	111.009	C3	C11	H10	111.009
C4	C3	C11	124.977	C4	S7	C6	89.150
H5	C6	S7	119.911	S7	C4	H12	119.487
H8	C11	H9	107.932	H8	C11	H10	107.932
H9	C11	H10	107.534

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

using model chemistry: HF/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	CHELPG
1	H	0.212	0.129
2	C	-0.103	-0.189
3	C	0.086	0.215
4	C	-0.592	-0.324
5	H	0.227	0.186
6	C	-0.551	-0.150
7	S	0.445	-0.084
8	H	0.170	0.046
9	H	0.174	0.070
10	H	0.174	0.070
11	C	-0.465	-0.200
12	H	0.222	0.231

	x	y	z	Total
	-0.800	1.603	0.000	1.791
CHELPG	-0.770	1.442	0.000	1.635
AIM
ESP

	x	y	z
x	9.758	-0.682	0.000
y	-0.682	11.685	0.000
z	0.000	0.000	4.523

<r²>	190.807
(<r²>)^1/2	13.813

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

using model chemistry: HF/6-31G

States and conformations

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