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	hartrees
Energy at 0K	-590.433312
Energy at 298.15K	-590.439867
HF Energy	-590.433312
Nuclear repulsion energy	274.651614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3077	2.21
2	A'	3357	3043	8.60
3	A'	3340	3027	10.15
4	A'	3243	2940	19.76
5	A'	3168	2872	36.70
6	A'	1736	1573	3.49
7	A'	1618	1466	4.25
8	A'	1606	1456	19.38
9	A'	1541	1396	2.10
10	A'	1497	1357	0.19
11	A'	1380	1251	9.04
12	A'	1253	1136	13.63
13	A'	1195	1083	0.97
14	A'	1120	1015	0.75
15	A'	1071	971	1.70
16	A'	913	828	16.78
17	A'	801	726	0.51
18	A'	711	644	3.67
19	A'	588	533	0.73
20	A'	324	294	0.98
21	A"	3218	2916	20.21
22	A"	1598	1448	7.51
23	A"	1160	1051	0.26
24	A"	1043	946	0.09
25	A"	946	858	13.08
26	A"	798	723	83.09
27	A"	618	561	0.00
28	A"	521	472	4.48
29	A"	254	230	3.61
30	A"	117	106	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	-2.351	-1.548	0.000
C2	-1.411	-1.036	0.000
H3	-2.105	1.063	0.000
C4	-1.276	0.385	0.000
C5	0.000	0.807	0.000
H6	-0.045	-2.720	0.000
C7	-0.231	-1.669	0.000
S8	1.064	-0.547	0.000
H9	-0.317	2.909	0.000
H10	1.117	2.415	0.875
H11	1.117	2.415	-0.875
C12	0.511	2.214	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0703	2.6219	2.2117	3.3272	2.5870	2.1236	3.5581	4.8987	5.3383	5.3383	4.7265
C2	1.0703		2.2103	1.4273	2.3207	2.1689	1.3395	2.5224	4.0936	4.3664	4.3664	3.7755
H3	2.6219	2.2103		1.0711	2.1208	4.3078	3.3132	3.5542	2.5701	3.6027	3.6027	2.8586
C4	2.2117	1.4273	1.0711		1.3436	3.3405	2.3049	2.5181	2.6997	3.2577	3.2577	2.5568
C5	3.3272	2.3207	2.1208	1.3436		3.5275	2.4868	1.7215	2.1260	2.1448	2.1448	1.4970
H6	2.5870	2.1689	4.3078	3.3405	3.5275		1.0674	2.4399	5.6360	5.3375	5.3375	4.9654
C7	2.1236	1.3395	3.3132	2.3049	2.4868	1.0674		1.7133	4.5791	4.3892	4.3892	3.9533
S8	3.5581	2.5224	3.5542	2.5181	1.7215	2.4399	1.7133		3.7215	3.0889	3.0889	2.8153
H9	4.8987	4.0936	2.5701	2.6997	2.1260	5.6360	4.5791	3.7215		1.7513	1.7513	1.0816
H10	5.3383	4.3664	3.6027	3.2577	2.1448	5.3375	4.3892	3.0889	1.7513		1.7494	1.0830
H11	5.3383	4.3664	3.6027	3.2577	2.1448	5.3375	4.3892	3.0889	1.7513	1.7494		1.0830
C12	4.7265	3.7755	2.8586	2.5568	1.4970	4.9654	3.9533	2.8153	1.0816	1.0830	1.0830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.013	H1	C2	C7	123.198
C2	C4	H3	123.804	C2	C4	C5	113.731
C2	C7	H6	128.255	C2	C7	S8	110.842
H3	C4	C5	122.466	C4	C2	C7	112.788
C4	C5	S8	109.866	C4	C5	C12	128.264
C5	S8	C7	92.773	C5	C12	H9	110.027
C5	C12	H10	111.461	C5	C12	H11	111.461
H6	C7	S8	120.904	S8	C5	C12	121.870
H9	C12	H10	108.009	H9	C12	H11	108.009
H10	C12	H11	107.735

All results from a given calculation for C₅H₆S (Thiophene, 2-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	0.091
2	C	-0.127
3	H	0.078
4	C	-0.160
5	C	-0.001
6	H	0.091
7	C	-0.139
8	S	0.101
9	H	0.074
10	H	0.078
11	H	0.078
12	C	-0.164

	x	y	z	Total
	-0.639	0.564	0.000	0.852
CHELPG
AIM
ESP

	x	y	z
x	11.940	0.364	0.000
y	0.364	11.982	0.000
z	0.000	0.000	6.856

<r²>	175.701
(<r²>)^1/2	13.255

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

using model chemistry: HF/Def2TZVPP

States and conformations

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