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	hartrees
Energy at 0K	-592.306775
Energy at 298.15K	-592.313049
HF Energy	-592.306775
Nuclear repulsion energy	270.582603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3133	0.80
2	A'	3254	3112	0.90
3	A'	3225	3085	5.20
4	A'	3135	2999	17.15
5	A'	3050	2917	32.85
6	A'	1632	1561	3.87
7	A'	1509	1443	14.93
8	A'	1483	1419	3.93
9	A'	1438	1375	7.18
10	A'	1417	1355	0.21
11	A'	1272	1217	2.88
12	A'	1193	1141	2.29
13	A'	1121	1072	4.25
14	A'	1018	973	8.74
15	A'	958	916	3.40
16	A'	882	844	18.74
17	A'	856	819	10.56
18	A'	677	647	0.50
19	A'	553	529	0.48
20	A'	325	311	0.95
21	A"	3115	2979	19.83
22	A"	1489	1424	8.10
23	A"	1068	1022	2.80
24	A"	908	868	0.22
25	A"	777	743	82.28
26	A"	700	669	3.50
27	A"	609	582	15.39
28	A"	465	445	0.00
29	A"	236	226	3.90
30	A"	119	114	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.211	0.784	0.000
C2	-1.250	0.285	0.000
C3	0.000	0.977	0.000
C4	1.051	0.109	0.000
H5	-1.892	-1.818	0.000
C6	-1.116	-1.068	0.000
S7	0.539	-1.534	0.000
H8	1.179	2.775	0.000
H9	-0.347	2.907	0.882
H10	-0.347	2.907	-0.882
C11	0.131	2.471	0.000
H12	2.104	0.347	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0826	2.2192	3.3303	2.6208	2.1509	3.5965	3.9317	2.9600	2.9600	2.8864	4.3366
C2	1.0826		1.4288	2.3073	2.1985	1.3594	2.5515	3.4790	2.9103	2.9103	2.5861	3.3544
C3	2.2192	1.4288		1.3627	3.3751	2.3298	2.5686	2.1505	2.1502	2.1502	1.5002	2.1960
C4	3.3303	2.3073	1.3627		3.5176	2.4659	1.7213	2.6694	3.2494	3.2494	2.5351	1.0799
H5	2.6208	2.1985	3.3751	3.5176		1.0791	2.4478	5.5255	5.0488	5.0488	4.7424	4.5450
C6	2.1509	1.3594	2.3298	2.4659	1.0791		1.7197	4.4767	4.1437	4.1437	3.7527	3.5174
S7	3.5965	2.5515	2.5686	1.7213	2.4478	1.7197		4.3571	4.6139	4.6139	4.0266	2.4474
H8	3.9317	3.4790	2.1505	2.6694	5.5255	4.4767	4.3571		1.7675	1.7675	1.0915	2.5981
H9	2.9600	2.9103	2.1502	3.2494	5.0488	4.1437	4.6139	1.7675		1.7647	1.0937	3.6517
H10	2.9600	2.9103	2.1502	3.2494	5.0488	4.1437	4.6139	1.7675	1.7647		1.0937	3.6517
C11	2.8864	2.5861	1.5002	2.5351	4.7424	3.7527	4.0266	1.0915	1.0937	1.0937		2.8991
H12	4.3366	3.3544	2.1960	1.0799	4.5450	3.5174	2.4474	2.5981	3.6517	3.6517	2.8991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.586	H1	C2	C6	123.084
C2	C3	C4	111.465	C2	C3	C11	123.977
C2	C6	H5	128.366	C2	C6	S7	111.383
C3	C2	C6	113.330	C3	C4	S7	112.271
C3	C4	H12	127.694	C3	C11	H8	111.171
C3	C11	H9	111.012	C3	C11	H10	111.012
C4	C3	C11	124.558	C4	S7	C6	91.551
H5	C6	S7	120.251	S7	C4	H12	120.035
H8	C11	H9	107.965	H8	C11	H10	107.965
H9	C11	H10	107.563

All results from a given calculation for C₅H₆S (Thiophene, 3-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	0.109
2	C	-0.082
3	C	-0.104
4	C	-0.295
5	H	0.152
6	C	-0.299
7	S	0.266
8	H	0.120
9	H	0.133
10	H	0.133
11	C	-0.274
12	H	0.141

	x	y	z	Total
	-0.346	0.879	0.000	0.945
CHELPG
AIM
ESP

	x	y	z
x	10.672	-0.540	0.000
y	-0.540	12.932	0.000
z	0.000	0.000	5.465

<r²>	186.786
(<r²>)^1/2	13.667

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

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

States and conformations

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