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	hartrees
Energy at 0K	-589.280588
Energy at 298.15K	-589.286836
HF Energy	-589.280588
Nuclear repulsion energy	272.331999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3119	1.27
2	A'	3260	3088	0.69
3	A'	3241	3070	2.75
4	A'	3133	2968	4.99
5	A'	3057	2896	13.41
6	A'	1616	1530	2.36
7	A'	1554	1472	5.66
8	A'	1502	1423	13.19
9	A'	1468	1390	4.78
10	A'	1409	1335	0.16
11	A'	1308	1239	14.15
12	A'	1197	1134	17.85
13	A'	1148	1087	1.79
14	A'	1078	1021	2.00
15	A'	1024	970	0.55
16	A'	879	832	15.27
17	A'	772	731	1.06
18	A'	686	649	2.34
19	A'	571	541	1.03
20	A'	306	290	1.01
21	A"	3116	2951	6.93
22	A"	1550	1468	12.57
23	A"	1105	1046	3.11
24	A"	985	933	1.13
25	A"	893	846	4.24
26	A"	771	731	99.24
27	A"	600	568	0.11
28	A"	498	472	9.34
29	A"	237	225	4.05
30	A"	62	59	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.383	-1.559	0.000
C2	-1.436	-1.040	0.000
H3	-2.138	1.077	0.000
C4	-1.302	0.391	0.000
C5	0.000	0.807	0.000
H6	-0.042	-2.736	0.000
C7	-0.227	-1.674	0.000
S8	1.084	-0.549	0.000
H9	-0.331	2.914	0.000
H10	1.124	2.425	0.887
H11	1.124	2.425	-0.887
C12	0.515	2.222	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0799	2.6479	2.2301	3.3581	2.6202	2.1592	3.6116	4.9216	5.3814	5.3814	4.7640
C2	1.0799		2.2307	1.4380	2.3396	2.1951	1.3650	2.5678	4.1059	4.3986	4.3986	3.8010
H3	2.6479	2.2307		1.0808	2.1549	4.3510	3.3494	3.6091	2.5766	3.6392	3.6392	2.8892
C4	2.2301	1.4380	1.0808		1.3670	3.3717	2.3283	2.5651	2.7032	3.2877	3.2877	2.5793
C5	3.3581	2.3396	2.1549	1.3670		3.5426	2.4906	1.7357	2.1333	2.1607	2.1607	1.5059
H6	2.6202	2.1951	4.3510	3.3717	3.5426		1.0781	2.4599	5.6572	5.3643	5.3643	4.9887
C7	2.1592	1.3650	3.3494	2.3283	2.4906	1.0781		1.7275	4.5889	4.4054	4.4054	3.9654
S8	3.6116	2.5678	3.6091	2.5651	1.7357	2.4599	1.7275		3.7409	3.1032	3.1032	2.8284
H9	4.9216	4.1059	2.5766	2.7032	2.1333	5.6572	4.5889	3.7409		1.7733	1.7733	1.0932
H10	5.3814	4.3986	3.6392	3.2877	2.1607	5.3643	4.4054	3.1032	1.7733		1.7749	1.0953
H11	5.3814	4.3986	3.6392	3.2877	2.1607	5.3643	4.4054	3.1032	1.7733	1.7749		1.0953
C12	4.7640	3.8010	2.8892	2.5793	1.5059	4.9887	3.9654	2.8284	1.0932	1.0953	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.060	H1	C2	C7	123.631
C2	C4	H3	124.044	C2	C4	C5	113.017
C2	C7	H6	127.529	C2	C7	S8	111.729
H3	C4	C5	122.939	C4	C2	C7	112.309
C4	C5	S8	110.974	C4	C5	C12	127.681
C5	S8	C7	91.971	C5	C12	H9	109.298
C5	C12	H10	111.357	C5	C12	H11	111.357
H6	C7	S8	120.742	S8	C5	C12	121.345
H9	C12	H10	108.248	H9	C12	H11	108.248
H10	C12	H11	108.231

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

using model chemistry: M06-2X/3-21G*

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	0.216
2	C	-0.208
3	H	0.208
4	C	-0.201
5	C	-0.271
6	H	0.238
7	C	-0.456
8	S	0.412
9	H	0.220
10	H	0.224
11	H	0.224
12	C	-0.607

	x	y	z	Total
	-0.394	0.529	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	10.470	0.352	0.000
y	0.352	10.721	0.000
z	0.000	0.000	4.129

<r²>	177.600
(<r²>)^1/2	13.327

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

using model chemistry: M06-2X/3-21G*

States and conformations

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