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	hartrees
Energy at 0K	-592.320060
Energy at 298.15K	-592.326214
HF Energy	-592.320060
Nuclear repulsion energy	273.065541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3133	0.80
2	A'	3248	3102	3.87
3	A'	3231	3086	6.88
4	A'	3149	3007	12.01
5	A'	3059	2922	28.12
6	A'	1625	1552	3.00
7	A'	1524	1455	12.35
8	A'	1496	1429	11.06
9	A'	1426	1362	0.34
10	A'	1403	1339	0.63
11	A'	1279	1221	12.88
12	A'	1192	1139	12.60
13	A'	1124	1074	2.39
14	A'	1073	1025	3.97
15	A'	1003	958	1.21
16	A'	869	830	15.43
17	A'	759	725	0.50
18	A'	681	650	2.75
19	A'	559	534	0.49
20	A'	309	295	0.86
21	A"	3123	2982	11.80
22	A"	1492	1425	10.63
23	A"	1066	1018	0.48
24	A"	926	885	0.45
25	A"	853	814	13.98
26	A"	703	672	78.60
27	A"	576	550	0.32
28	A"	479	458	5.45
29	A"	232	222	3.57
30	A"	61	58	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	-2.376	-1.548	0.000
C2	-1.427	-1.031	0.000
H3	-2.128	1.071	0.000
C4	-1.292	0.385	0.000
C5	0.000	0.811	0.000
H6	-0.040	-2.734	0.000
C7	-0.232	-1.673	0.000
S8	1.079	-0.549	0.000
H9	-0.328	2.911	0.000
H10	1.120	2.424	0.883
H11	1.120	2.424	-0.883
C12	0.512	2.215	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0804	2.6307	2.2161	3.3483	2.6191	2.1476	3.5961	4.9067	5.3642	5.3642	4.7437
C2	1.0804		2.2159	1.4226	2.3306	2.1957	1.3565	2.5517	4.0926	4.3822	4.3822	3.7817
H3	2.6307	2.2159		1.0814	2.1433	4.3397	3.3350	3.5925	2.5738	3.6272	3.6272	2.8769
C4	2.2161	1.4226	1.0814		1.3603	3.3603	2.3146	2.5479	2.7037	3.2792	3.2792	2.5699
C5	3.3483	2.3306	2.1433	1.3603		3.5455	2.4951	1.7365	2.1249	2.1525	2.1525	1.4945
H6	2.6191	2.1957	4.3397	3.3603	3.5455		1.0781	2.4547	5.6521	5.3598	5.3598	4.9801
C7	2.1476	1.3565	3.3350	2.3146	2.4951	1.0781		1.7264	4.5848	4.4033	4.4033	3.9589
S8	3.5961	2.5517	3.5925	2.5479	1.7365	2.4547	1.7264		3.7352	3.1015	3.1015	2.8223
H9	4.9067	4.0926	2.5738	2.7037	2.1249	5.6521	4.5848	3.7352		1.7644	1.7644	1.0903
H10	5.3642	4.3822	3.6272	3.2792	2.1525	5.3598	4.4033	3.1015	1.7644		1.7654	1.0920
H11	5.3642	4.3822	3.6272	3.2792	2.1525	5.3598	4.4033	3.1015	1.7644	1.7654		1.0920
C12	4.7437	3.7817	2.8769	2.5699	1.4945	4.9801	3.9589	2.8223	1.0903	1.0920	1.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.031	H1	C2	C7	123.199
C2	C4	H3	123.921	C2	C4	C5	113.734
C2	C7	H6	128.450	C2	C7	S8	111.165
H3	C4	C5	122.345	C4	C2	C7	112.770
C4	C5	S8	110.133	C4	C5	C12	128.308
C5	S8	C7	92.198	C5	C12	H9	109.597
C5	C12	H10	111.713	C5	C12	H11	111.713
H6	C7	S8	120.385	S8	C5	C12	121.559
H9	C12	H10	107.899	H9	C12	H11	107.899
H10	C12	H11	107.868

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

using model chemistry: wB97X-D/TZVP

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	0.138
2	C	-0.175
3	H	0.143
4	C	-0.120
5	C	-0.115
6	H	0.178
7	C	-0.230
8	S	0.120
9	H	0.140
10	H	0.141
11	H	0.141
12	C	-0.361

	x	y	z	Total
	-0.429	0.583	0.000	0.723
CHELPG
AIM
ESP

	x	y	z
x	12.034	0.383	0.000
y	0.383	12.331	0.000
z	0.000	0.000	6.635

<r²>	176.839
(<r²>)^1/2	13.298

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

using model chemistry: wB97X-D/TZVP

States and conformations

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