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	hartrees
Energy at 0K	-592.267114
Energy at 298.15K	-592.273304
Nuclear repulsion energy	270.728840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3138	0.76
2	A'	3276	3128	0.81
3	A'	3234	3088	5.10
4	A'	3158	3015	14.32
5	A'	3060	2922	30.89
6	A'	1628	1554	2.79
7	A'	1512	1443	12.20
8	A'	1486	1418	2.67
9	A'	1438	1373	4.58
10	A'	1413	1350	0.49
11	A'	1261	1204	3.24
12	A'	1192	1138	2.23
13	A'	1111	1060	3.77
14	A'	1012	966	9.49
15	A'	951	908	2.87
16	A'	883	843	14.38
17	A'	855	817	8.57
18	A'	667	637	0.49
19	A'	547	523	0.46
20	A'	316	301	0.85
21	A"	3126	2985	17.46
22	A"	1490	1423	6.01
23	A"	1057	1009	4.04
24	A"	895	855	0.07
25	A"	782	747	67.47
26	A"	692	661	3.82
27	A"	605	578	8.78
28	A"	461	440	0.11
29	A"	235	224	2.75
30	A"	112	107	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.211	0.789	0.000
C2	-1.250	0.288	0.000
C3	0.000	0.980	0.000
C4	1.050	0.105	0.000
H5	-1.893	-1.816	0.000
C6	-1.116	-1.067	0.000
S7	0.537	-1.536	0.000
H8	1.182	2.775	0.000
H9	-0.342	2.912	0.880
H10	-0.342	2.912	-0.880
C11	0.134	2.471	0.000
H12	2.104	0.340	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0834	2.2192	3.3317	2.6249	2.1548	3.5997	3.9315	2.9627	2.9627	2.8861	4.3385
C2	1.0834		1.4286	2.3072	2.2008	1.3617	2.5540	3.4783	2.9130	2.9130	2.5847	3.3548
C3	2.2192	1.4286		1.3665	3.3765	2.3307	2.5725	2.1495	2.1510	2.1510	1.4973	2.1993
C4	3.3317	2.3072	1.3665		3.5141	2.4620	1.7192	2.6734	3.2548	3.2548	2.5370	1.0804
H5	2.6249	2.2008	3.3765	3.5141		1.0798	2.4459	5.5259	5.0540	5.0540	4.7425	4.5416
C6	2.1548	1.3617	2.3307	2.4620	1.0798		1.7182	4.4763	4.1480	4.1480	3.7519	3.5138
S7	3.5997	2.5540	2.5725	1.7192	2.4459	1.7182		4.3590	4.6192	4.6192	4.0272	2.4446
H8	3.9315	3.4783	2.1495	2.6734	5.5259	4.4763	4.3590		1.7652	1.7652	1.0909	2.6036
H9	2.9627	2.9130	2.1510	3.2548	5.0540	4.1480	4.6192	1.7652		1.7604	1.0938	3.6572
H10	2.9627	2.9130	2.1510	3.2548	5.0540	4.1480	4.6192	1.7652	1.7604		1.0938	3.6572
C11	2.8861	2.5847	1.4973	2.5370	4.7425	3.7519	4.0272	1.0909	1.0938	1.0938		2.9019
H12	4.3385	3.3548	2.1993	1.0804	4.5416	3.5138	2.4446	2.6036	3.6572	3.6572	2.9019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.537	H1	C2	C6	123.189
C2	C3	C4	111.250	C2	C3	C11	124.092
C2	C6	H5	128.317	C2	C6	S7	111.526
C3	C2	C6	113.275	C3	C4	S7	112.460
C3	C4	H12	127.617	C3	C11	H8	111.330
C3	C11	H9	111.278	C3	C11	H10	111.278
C4	C3	C11	124.659	C4	S7	C6	91.490
H5	C6	S7	120.158	S7	C4	H12	119.923
H8	C11	H9	107.797	H8	C11	H10	107.797
H9	C11	H10	107.166

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

using model chemistry: B1B95/6-31G**

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	0.114
2	C	-0.074
3	C	0.102
4	C	-0.372
5	H	0.151
6	C	-0.346
7	S	0.278
8	H	0.128
9	H	0.139
10	H	0.139
11	C	-0.403
12	H	0.145

	x	y	z
x	10.250	-0.419	0.000
y	-0.419	12.386	0.000
z	0.000	0.000	5.048

<r²>	186.211
(<r²>)^1/2	13.646

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

using model chemistry: B1B95/6-31G**

States and conformations

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