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	hartrees
Energy at 0K	-590.433346
Energy at 298.15K	-590.439949
HF Energy	-590.433346
Nuclear repulsion energy	272.028308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3075	1.74
2	A'	3383	3066	1.79
3	A'	3342	3029	7.09
4	A'	3240	2936	24.90
5	A'	3162	2866	39.34
6	A'	1745	1582	4.50
7	A'	1612	1461	11.07
8	A'	1573	1426	6.45
9	A'	1541	1396	1.16
10	A'	1515	1373	6.24
11	A'	1369	1241	3.14
12	A'	1268	1149	1.88
13	A'	1196	1084	2.60
14	A'	1090	988	6.29
15	A'	1002	908	2.96
16	A'	920	834	10.11
17	A'	888	804	21.39
18	A'	707	641	0.95
19	A'	578	524	1.02
20	A'	342	310	0.97
21	A"	3208	2907	26.78
22	A"	1600	1451	5.87
23	A"	1161	1052	1.41
24	A"	1036	939	0.10
25	A"	888	805	69.30
26	A"	801	726	14.72
27	A"	659	597	14.70
28	A"	496	450	0.29
29	A"	252	229	3.00
30	A"	139	126	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.200	0.746	0.000
C2	-1.245	0.261	0.000
C3	0.000	0.966	0.000
C4	1.045	0.121	0.000
H5	-1.871	-1.815	0.000
C6	-1.103	-1.073	0.000
S7	0.546	-1.517	0.000
H8	1.145	2.777	0.000
H9	-0.369	2.888	0.874
H10	-0.369	2.888	-0.874
C11	0.111	2.462	0.000
H12	2.083	0.372	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0713	2.2111	3.3046	2.5819	2.1240	3.5588	3.9132	2.9503	2.9503	2.8783	4.2992
C2	1.0713		1.4308	2.2940	2.1681	1.3414	2.5240	3.4701	2.9038	2.9038	2.5852	3.3296
C3	2.2111	1.4308		1.3442	3.3518	2.3185	2.5431	2.1424	2.1430	2.1430	1.5001	2.1660
C4	3.3046	2.2940	1.3442		3.4996	2.4574	1.7122	2.6586	3.2281	3.2281	2.5212	1.0681
H5	2.5819	2.1681	3.3518	3.4996		1.0675	2.4353	5.4937	5.0134	5.0134	4.7138	4.5182
C6	2.1240	1.3414	2.3185	2.4574	1.0675		1.7083	4.4583	4.1220	4.1220	3.7378	3.4985
S7	3.5588	2.5240	2.5431	1.7122	2.4353	1.7083		4.3361	4.5834	4.5834	4.0035	2.4355
H8	3.9132	3.4701	2.1424	2.6586	5.4937	4.4583	4.3361		1.7513	1.7513	1.0810	2.5816
H9	2.9503	2.9038	2.1430	3.2281	5.0134	4.1220	4.5834	1.7513		1.7478	1.0839	3.6200
H10	2.9503	2.9038	2.1430	3.2281	5.0134	4.1220	4.5834	1.7513	1.7478		1.0839	3.6200
C11	2.8783	2.5852	1.5001	2.5212	4.7138	3.7378	4.0035	1.0810	1.0839	1.0839		2.8738
H12	4.2992	3.3296	2.1660	1.0681	4.5182	3.4985	2.4355	2.5816	3.6200	3.6200	2.8738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.541	H1	C2	C6	122.986
C2	C3	C4	111.475	C2	C3	C11	123.764
C2	C6	H5	127.959	C2	C6	S7	111.144
C3	C2	C6	113.473	C3	C4	S7	112.058
C3	C4	H12	127.389	C3	C11	H8	111.165
C3	C11	H9	111.036	C3	C11	H10	111.036
C4	C3	C11	124.761	C4	S7	C6	91.849
H5	C6	S7	120.896	S7	C4	H12	120.553
H8	C11	H9	107.991	H8	C11	H10	107.991
H9	C11	H10	107.467

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

using model chemistry: HF/Def2TZVPP

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	0.087
2	C	-0.209
3	C	-0.011
4	C	-0.119
5	H	0.093
6	C	-0.089
7	S	0.117
8	H	0.069
9	H	0.072
10	H	0.072
11	C	-0.163
12	H	0.083

	x	y	z	Total
	-0.464	1.076	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	10.842	-0.607	0.000
y	-0.607	13.041	0.000
z	0.000	0.000	6.906

<r²>	185.666
(<r²>)^1/2	13.626

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

using model chemistry: HF/Def2TZVPP

States and conformations

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