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	hartrees
Energy at 0K	-590.163903
Energy at 298.15K	-590.169928
Nuclear repulsion energy	273.411723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3147	0.95
2	A	3165	3106	2.38
3	A	3147	3088	4.81
4	A	3081	3023	5.45
5	A	2984	2928	22.31
6	A	1594	1564	4.90
7	A	1512	1484	5.66
8	A	1454	1426	8.67
9	A	1381	1355	1.25
10	A	1366	1340	1.07
11	A	1220	1197	10.83
12	A	1196	1173	12.09
13	A	1072	1052	4.57
14	A	1049	1030	4.02
15	A	967	949	2.42
16	A	858	842	11.59
17	A	747	733	0.03
18	A	677	664	1.31
19	A	549	538	0.80
20	A	294	288	0.79
21	A	3048	2991	6.93
22	A	1437	1410	11.94
23	A	1021	1002	3.01
24	A	867	851	0.39
25	A	791	777	10.85
26	A	671	659	62.14
27	A	568	557	0.91
28	A	470	461	5.33
29	A	229	224	2.89
30	A	96	94	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.383	-1.563	0.000
C2	-1.426	-1.034	0.000
H3	-2.146	1.071	0.000
C4	-1.299	0.376	0.000
C5	0.000	0.812	0.000
H6	-0.009	-2.741	0.000
C7	-0.217	-1.670	0.000
S8	1.078	-0.540	0.000
H9	-0.341	2.907	0.000
H10	1.124	2.426	0.889
H11	1.124	2.426	-0.889
C12	0.507	2.203	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0936	2.6446	2.2215	3.3648	2.6498	2.1692	3.6091	4.9147	5.3858	5.3858	4.7472
C2	1.0936		2.2238	1.4153	2.3327	2.2185	1.3669	2.5524	4.0875	4.3892	4.3892	3.7699
H3	2.6446	2.2238		1.0948	2.1612	4.3691	3.3513	3.6036	2.5746	3.6495	3.6495	2.8840
C4	2.2215	1.4153	1.0948		1.3707	3.3730	2.3146	2.5478	2.7066	3.2966	3.2966	2.5691
C5	3.3648	2.3327	2.1612	1.3707		3.5527	2.4913	1.7294	2.1228	2.1585	2.1585	1.4803
H6	2.6498	2.2185	4.3691	3.3730	3.5527		1.0907	2.4542	5.6577	5.3638	5.3638	4.9704
C7	2.1692	1.3669	3.3513	2.3146	2.4913	1.0907		1.7179	4.5788	4.4005	4.4005	3.9397
S8	3.6091	2.5524	3.6036	2.5478	1.7294	2.4542	1.7179		3.7284	3.0971	3.0971	2.8021
H9	4.9147	4.0875	2.5746	2.7066	2.1228	5.6577	4.5788	3.7284		1.7804	1.7804	1.1026
H10	5.3858	4.3892	3.6495	3.2966	2.1585	5.3638	4.4005	3.0971	1.7804		1.7777	1.1050
H11	5.3858	4.3892	3.6495	3.2966	2.1585	5.3638	4.4005	3.0971	1.7804	1.7777		1.1050
C12	4.7472	3.7699	2.8840	2.5691	1.4803	4.9704	3.9397	2.8021	1.1026	1.1050	1.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.114	H1	C2	C7	123.295
C2	C4	H3	124.238	C2	C4	C5	113.700
C2	C7	H6	128.694	C2	C7	S8	111.159
H3	C4	C5	122.062	C4	C2	C7	112.591
C4	C5	S8	110.000	C4	C5	C12	128.575
C5	S8	C7	92.550	C5	C12	H9	109.684
C5	C12	H10	112.401	C5	C12	H11	112.401
H6	C7	S8	120.147	S8	C5	C12	121.425
H9	C12	H10	107.505	H9	C12	H11	107.505
H10	C12	H11	107.103

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

using model chemistry: LSDA/6-31G*

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	0.161
2	C	-0.120
3	H	0.154
4	C	-0.135
5	C	-0.105
6	H	0.193
7	C	-0.384
8	S	0.249
9	H	0.197
10	H	0.202
11	H	0.202
12	C	-0.613

	x	y	z	Total
	-0.418	0.553	0.000	0.693
CHELPG
AIM
ESP

	x	y	z
x	11.229	0.486	0.000
y	0.486	12.016	0.000
z	0.000	0.000	5.017

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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