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	hartrees
Energy at 0K	-592.429966
Energy at 298.15K	-592.436189
HF Energy	-592.429966
Nuclear repulsion energy	270.282631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3137	0.82
2	A'	3236	3128	1.00
3	A'	3190	3084	5.35
4	A'	3103	2999	17.02
5	A'	3023	2923	33.35
6	A'	1591	1538	3.60
7	A'	1498	1448	10.60
8	A'	1447	1398	3.11
9	A'	1420	1373	1.55
10	A'	1407	1360	3.24
11	A'	1261	1219	3.53
12	A'	1178	1139	2.32
13	A'	1107	1070	3.37
14	A'	1012	978	7.66
15	A'	947	915	2.36
16	A'	861	832	15.55
17	A'	831	803	5.76
18	A'	666	644	0.39
19	A'	545	527	0.31
20	A'	322	311	0.84
21	A"	3067	2965	18.52
22	A"	1486	1436	6.01
23	A"	1064	1028	2.00
24	A"	902	872	0.12
25	A"	780	754	67.48
26	A"	692	669	4.81
27	A"	612	592	12.72
28	A"	466	451	0.00
29	A"	234	226	3.06
30	A"	110	106	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.211	0.781	0.000
C2	-1.253	0.280	0.000
C3	0.000	0.981	0.000
C4	1.052	0.116	0.000
H5	-1.887	-1.820	0.000
C6	-1.113	-1.071	0.000
S7	0.550	-1.541	0.000
H8	1.153	2.798	0.000
H9	-0.372	2.909	0.879
H10	-0.372	2.909	-0.879
C11	0.111	2.479	0.000
H12	2.102	0.358	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0809	2.2205	3.3301	2.6207	2.1529	3.6080	3.9226	2.9473	2.9473	2.8775	4.3339
C2	1.0809		1.4360	2.3109	2.1934	1.3583	2.5632	3.4826	2.9089	2.9089	2.5880	3.3561
C3	2.2205	1.4360		1.3615	3.3771	2.3341	2.5813	2.1518	2.1517	2.1517	1.5023	2.1921
C4	3.3301	2.3109	1.3615		3.5190	2.4686	1.7314	2.6836	3.2559	3.2559	2.5432	1.0777
H5	2.6207	2.1934	3.3771	3.5190		1.0771	2.4531	5.5283	5.0429	5.0429	4.7407	4.5446
C6	2.1529	1.3583	2.3341	2.4686	1.0771		1.7283	4.4833	4.1427	4.1427	3.7551	3.5179
S7	3.6080	2.5632	2.5813	1.7314	2.4531	1.7283		4.3805	4.6290	4.6290	4.0441	2.4524
H8	3.9226	3.4826	2.1518	2.6836	5.5283	4.4833	4.3805		1.7638	1.7638	1.0891	2.6178
H9	2.9473	2.9089	2.1517	3.2559	5.0429	4.1427	4.6290	1.7638		1.7589	1.0918	3.6607
H10	2.9473	2.9089	2.1517	3.2559	5.0429	4.1427	4.6290	1.7638	1.7589		1.0918	3.6607
C11	2.8775	2.5880	1.5023	2.5432	4.7407	3.7551	4.0441	1.0891	1.0918	1.0918		2.9087
H12	4.3339	3.3561	2.1921	1.0777	4.5446	3.5179	2.4524	2.6178	3.6607	3.6607	2.9087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.203	H1	C2	C6	123.525
C2	C3	C4	111.359	C2	C3	C11	123.461
C2	C6	H5	128.116	C2	C6	S7	111.726
C3	C2	C6	113.272	C3	C4	S7	112.599
C3	C4	H12	127.593	C3	C11	H8	111.266
C3	C11	H9	111.096	C3	C11	H10	111.096
C4	C3	C11	125.180	C4	S7	C6	91.045
H5	C6	S7	120.159	S7	C4	H12	119.809
H8	C11	H9	107.948	H8	C11	H10	107.948
H9	C11	H10	107.319

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.161
3	C	0.088
4	C	-0.210
5	H	0.124
6	C	-0.173
7	S	0.099
8	H	0.094
9	H	0.102
10	H	0.102
11	C	-0.301
12	H	0.120

	x	y	z	Total
	-0.308	0.851	0.000	0.905
CHELPG
AIM
ESP

	x	y	z
x	11.333	-0.425	0.001
y	-0.425	13.756	0.000
z	0.001	0.000	6.368

<r²>	187.375
(<r²>)^1/2	13.689

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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