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	hartrees
Energy at 0K	-592.306675
Energy at 298.15K	-592.312832
HF Energy	-592.306675
Nuclear repulsion energy	273.159647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3128	1.31
2	A'	3238	3097	5.61
3	A'	3220	3080	8.19
4	A'	3141	3004	13.27
5	A'	3051	2918	30.06
6	A'	1624	1553	3.68
7	A'	1523	1457	11.31
8	A'	1494	1429	10.62
9	A'	1421	1359	0.22
10	A'	1401	1340	0.61
11	A'	1272	1216	11.90
12	A'	1193	1141	13.41
13	A'	1118	1069	2.28
14	A'	1071	1024	4.00
15	A'	1001	958	1.05
16	A'	868	831	16.08
17	A'	761	728	0.47
18	A'	680	651	2.73
19	A'	560	535	0.58
20	A'	309	296	0.92
21	A"	3114	2979	14.90
22	A"	1489	1424	9.76
23	A"	1062	1016	0.96
24	A"	923	883	0.45
25	A"	849	812	13.89
26	A"	700	670	78.82
27	A"	579	553	0.25
28	A"	480	459	6.31
29	A"	233	223	3.91
30	A"	64	61	0.36

Atom	x (Å)	y (Å)	z (Å)
H1	-2.375	-1.555	0.000
C2	-1.427	-1.035	0.000
H3	-2.130	1.070	0.000
C4	-1.294	0.383	0.000
C5	0.000	0.810	0.000
H6	-0.031	-2.734	0.000
C7	-0.228	-1.673	0.000
S8	1.077	-0.547	0.000
H9	-0.328	2.913	0.000
H10	1.122	2.425	0.884
H11	1.122	2.425	-0.884
C12	0.513	2.216	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0814	2.6363	2.2193	3.3519	2.6240	2.1505	3.5963	4.9147	5.3711	5.3711	4.7499
C2	1.0814		2.2191	1.4240	2.3324	2.1992	1.3584	2.5511	4.0980	4.3872	4.3872	3.7857
H3	2.6363	2.2191		1.0825	2.1461	4.3449	3.3382	3.5923	2.5780	3.6321	3.6321	2.8808
C4	2.2193	1.4240	1.0825		1.3623	3.3631	2.3159	2.5469	2.7081	3.2840	3.2840	2.5737
C5	3.3519	2.3324	2.1461	1.3623		3.5443	2.4937	1.7332	2.1283	2.1557	2.1557	1.4967
H6	2.6240	2.1992	4.3449	3.3631	3.5443		1.0791	2.4512	5.6549	5.3596	5.3596	4.9801
C7	2.1505	1.3584	3.3382	2.3159	2.4937	1.0791		1.7233	4.5872	4.4042	4.4042	3.9592
S8	3.5963	2.5511	3.5923	2.5469	1.7332	2.4512	1.7233		3.7350	3.1016	3.1016	2.8210
H9	4.9147	4.0980	2.5780	2.7081	2.1283	5.6549	4.5872	3.7350		1.7663	1.7663	1.0917
H10	5.3711	4.3872	3.6321	3.2840	2.1557	5.3596	4.4042	3.1016	1.7663		1.7674	1.0933
H11	5.3711	4.3872	3.6321	3.2840	2.1557	5.3596	4.4042	3.1016	1.7663	1.7674		1.0933
C12	4.7499	3.7857	2.8808	2.5737	1.4967	4.9801	3.9592	2.8210	1.0917	1.0933	1.0933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.126	H1	C2	C7	123.222
C2	C4	H3	124.014	C2	C4	C5	113.649
C2	C7	H6	128.543	C2	C7	S8	111.199
H3	C4	C5	122.337	C4	C2	C7	112.652
C4	C5	S8	110.152	C4	C5	C12	128.306
C5	S8	C7	92.348	C5	C12	H9	109.628
C5	C12	H10	111.727	C5	C12	H11	111.727
H6	C7	S8	120.258	S8	C5	C12	121.542
H9	C12	H10	107.877	H9	C12	H11	107.877
H10	C12	H11	107.851

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

using model chemistry: wB97X-D/6-311G**

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	0.114
2	C	-0.097
3	H	0.110
4	C	-0.073
5	C	-0.296
6	H	0.147
7	C	-0.305
8	S	0.259
9	H	0.128
10	H	0.140
11	H	0.140
12	C	-0.267

	x	y	z	Total
	-0.435	0.564	0.000	0.713
CHELPG
AIM
ESP

	x	y	z
x	11.714	0.377	0.000
y	0.377	11.999	0.000
z	0.000	0.000	5.437

<r²>	176.718
(<r²>)^1/2	13.294

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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