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	hartrees
Energy at 0K	-592.208801
Energy at 298.15K	-592.214824
HF Energy	-592.208801
Nuclear repulsion energy	268.198904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3157	1.41
2	A'	3205	3150	1.74
3	A'	3155	3101	8.93
4	A'	3076	3023	21.32
5	A'	2981	2929	48.03
6	A'	1554	1527	3.12
7	A'	1472	1447	11.77
8	A'	1425	1400	3.37
9	A'	1393	1369	1.36
10	A'	1381	1357	3.20
11	A'	1230	1209	3.34
12	A'	1161	1141	2.79
13	A'	1087	1068	4.39
14	A'	994	977	7.88
15	A'	935	919	2.81
16	A'	844	830	16.94
17	A'	810	796	5.04
18	A'	654	643	0.42
19	A'	538	529	0.34
20	A'	317	311	0.93
21	A"	3038	2986	21.27
22	A"	1461	1436	6.97
23	A"	1035	1017	1.48
24	A"	844	830	0.13
25	A"	737	724	88.29
26	A"	645	634	2.20
27	A"	584	574	14.13
28	A"	446	438	0.11
29	A"	225	221	3.91
30	A"	102	100	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.224	0.804	0.000
C2	-1.261	0.298	0.000
C3	0.000	0.990	0.000
C4	1.061	0.107	0.000
H5	-1.911	-1.826	0.000
C6	-1.129	-1.073	0.000
S7	0.541	-1.554	0.000
H8	1.191	2.795	0.000
H9	-0.343	2.933	0.886
H10	-0.343	2.933	-0.886
C11	0.137	2.491	0.000
H12	2.121	0.341	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0886	2.2322	3.3583	2.6481	2.1725	3.6342	3.9536	2.9764	2.9764	2.9024	4.3697
C2	1.0886		1.4382	2.3291	2.2207	1.3766	2.5835	3.4996	2.9279	2.9279	2.6009	3.3815
C3	2.2322	1.4382		1.3805	3.4030	2.3519	2.6009	2.1624	2.1628	2.1628	1.5073	2.2179
C4	3.3583	2.3291	1.3805		3.5446	2.4876	1.7399	2.6914	3.2778	3.2778	2.5572	1.0855
H5	2.6481	2.2207	3.4030	3.5446		1.0850	2.4670	5.5653	5.0882	5.0882	4.7780	4.5767
C6	2.1725	1.3766	2.3519	2.4876	1.0850		1.7387	4.5104	4.1773	4.1773	3.7823	3.5443
S7	3.6342	2.5835	2.6009	1.7399	2.4670	1.7387		4.3970	4.6583	4.6583	4.0652	2.4666
H8	3.9536	3.4996	2.1624	2.6914	5.5653	4.5104	4.3970		1.7769	1.7769	1.0971	2.6243
H9	2.9764	2.9279	2.1628	3.2778	5.0882	4.1773	4.6583	1.7769		1.7717	1.1001	3.6844
H10	2.9764	2.9279	2.1628	3.2778	5.0882	4.1773	4.6583	1.7769	1.7717		1.1001	3.6844
C11	2.9024	2.6009	1.5073	2.5572	4.7780	3.7823	4.0652	1.0971	1.1001	1.1001		2.9257
H12	4.3697	3.3815	2.2179	1.0855	4.5767	3.5443	2.4666	2.6243	3.6844	3.6844	2.9257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.530	H1	C2	C6	123.150
C2	C3	C4	111.331	C2	C3	C11	124.044
C2	C6	H5	128.454	C2	C6	S7	111.430
C3	C2	C6	113.320	C3	C4	S7	112.380
C3	C4	H12	127.707	C3	C11	H8	111.343
C3	C11	H9	111.149	C3	C11	H10	111.149
C4	C3	C11	124.626	C4	S7	C6	91.540
H5	C6	S7	120.116	S7	C4	H12	119.914
H8	C11	H9	107.868	H8	C11	H10	107.868
H9	C11	H10	107.283

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

using model chemistry: B97D3/6-31+G**

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	0.138
2	C	-0.202
3	C	0.311
4	C	-0.220
5	H	0.172
6	C	-0.180
7	S	0.007
8	H	0.158
9	H	0.168
10	H	0.168
11	C	-0.686
12	H	0.166

	x	y	z	Total
	-0.302	0.896	0.000	0.946
CHELPG
AIM
ESP

	x	y	z
x	11.871	-0.415	0.000
y	-0.415	14.119	0.000
z	0.000	0.000	7.485

<r²>	189.872
(<r²>)^1/2	13.779

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

using model chemistry: B97D3/6-31+G**

States and conformations

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