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	hartrees
Energy at 0K	-592.076290
Energy at 298.15K	-592.069522
HF Energy	-592.343233
Nuclear repulsion energy	269.921079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3144	1.12
2	A'	3247	3133	1.19
3	A'	3201	3089	5.47
4	A'	3115	3006	15.45
5	A'	3028	2922	32.31
6	A'	1594	1538	3.19
7	A'	1497	1444	8.60
8	A'	1453	1402	3.94
9	A'	1417	1368	0.67
10	A'	1407	1357	3.57
11	A'	1254	1210	4.17
12	A'	1177	1136	2.39
13	A'	1108	1069	2.65
14	A'	1012	977	8.57
15	A'	944	910	2.18
16	A'	861	830	14.34
17	A'	832	803	6.28
18	A'	664	641	0.49
19	A'	544	525	0.46
20	A'	319	308	0.76
21	A"	3079	2971	18.64
22	A"	1483	1432	4.64
23	A"	1062	1025	2.51
24	A"	898	867	0.13
25	A"	787	760	53.19
26	A"	697	672	2.99
27	A"	615	593	7.65
28	A"	463	447	0.06
29	A"	235	227	1.96
30	A"	111	107	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.212	0.789	0.000
C2	-1.252	0.285	0.000
C3	0.000	0.980	0.000
C4	1.055	0.110	0.000
H5	-1.894	-1.824	0.000
C6	-1.119	-1.072	0.000
S7	0.542	-1.540	0.000
H8	1.173	2.790	0.000
H9	-0.355	2.919	0.881
H10	-0.355	2.919	-0.881
C11	0.126	2.479	0.000
H12	2.109	0.346	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0837	2.2202	3.3368	2.6322	2.1577	3.6072	3.9326	2.9602	2.9602	2.8842	4.3435
C2	1.0837		1.4324	2.3142	2.2044	1.3635	2.5600	3.4871	2.9189	2.9189	2.5903	3.3619
C3	2.2202	1.4324		1.3676	3.3836	2.3374	2.5780	2.1571	2.1591	2.1591	1.5034	2.2022
C4	3.3368	2.3142	1.3676		3.5263	2.4749	1.7280	2.6829	3.2642	3.2642	2.5441	1.0799
H5	2.6322	2.2044	3.3836	3.5263		1.0793	2.4525	5.5405	5.0637	5.0637	4.7526	4.5528
C6	2.1577	1.3635	2.3374	2.4749	1.0793		1.7267	4.4913	4.1579	4.1579	3.7622	3.5259
S7	3.6072	2.5600	2.5780	1.7280	2.4525	1.7267		4.3761	4.6332	4.6332	4.0400	2.4517
H8	3.9326	3.4871	2.1571	2.6829	5.5405	4.4913	4.3761		1.7686	1.7686	1.0930	2.6174
H9	2.9602	2.9189	2.1591	3.2642	5.0637	4.1579	4.6332	1.7686		1.7621	1.0961	3.6699
H10	2.9602	2.9189	2.1591	3.2642	5.0637	4.1579	4.6332	1.7686	1.7621		1.0961	3.6699
C11	2.8842	2.5903	1.5034	2.5441	4.7526	3.7622	4.0400	1.0930	1.0961	1.0961		2.9121
H12	4.3435	3.3619	2.2022	1.0799	4.5528	3.5259	2.4517	2.6174	3.6699	3.6699	2.9121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.142	H1	C2	C6	123.614
C2	C3	C4	111.380	C2	C3	C11	123.463
C2	C6	H5	128.278	C2	C6	S7	111.642
C3	C2	C6	113.243	C3	C4	S7	112.513
C3	C4	H12	127.722	C3	C11	H8	111.297
C3	C11	H9	111.192	C3	C11	H10	111.192
C4	C3	C11	125.157	C4	S7	C6	91.221
H5	C6	S7	120.079	S7	C4	H12	119.765
H8	C11	H9	107.897	H8	C11	H10	107.897
H9	C11	H10	107.183

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

using model chemistry: G4

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	0.100
2	C	-0.160
3	C	0.313
4	C	-0.224
5	H	0.127
6	C	-0.136
7	S	-0.028
8	H	0.124
9	H	0.131
10	H	0.131
11	C	-0.498
12	H	0.121

	x	y	z	Total
	-0.366	0.918	0.000	0.989
CHELPG
AIM
ESP

<r²>	187.345
(<r²>)^1/2	13.687

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

using model chemistry: G4

States and conformations

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