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	hartrees
Energy at 0K	-590.431825
Energy at 298.15K	-590.438434
Nuclear repulsion energy	271.683580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3088	2.23
2	A'	3383	3079	2.21
3	A'	3339	3039	7.37
4	A'	3237	2946	25.32
5	A'	3159	2875	39.25
6	A'	1753	1595	4.14
7	A'	1613	1468	11.87
8	A'	1583	1441	6.87
9	A'	1542	1403	1.07
10	A'	1514	1378	5.81
11	A'	1367	1244	3.57
12	A'	1267	1153	1.93
13	A'	1196	1089	2.35
14	A'	1091	993	6.56
15	A'	1001	911	2.95
16	A'	916	833	11.18
17	A'	884	804	20.28
18	A'	705	642	1.01
19	A'	576	524	1.14
20	A'	341	310	0.95
21	A"	3204	2916	28.64
22	A"	1600	1456	5.64
23	A"	1160	1056	1.83
24	A"	1035	942	0.12
25	A"	886	806	68.95
26	A"	800	728	14.13
27	A"	657	598	13.91
28	A"	492	448	0.29
29	A"	251	229	2.80
30	A"	138	126	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.206	0.748	0.000
C2	-1.251	0.260	0.000
C3	0.000	0.971	0.000
C4	1.045	0.126	0.000
H5	-1.869	-1.816	0.000
C6	-1.101	-1.073	0.000
S7	0.557	-1.526	0.000
H8	1.127	2.795	0.000
H9	-0.390	2.889	0.874
H10	-0.390	2.889	-0.874
C11	0.095	2.470	0.000
H12	2.083	0.381	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0725	2.2169	3.3094	2.5860	2.1298	3.5782	3.9110	2.9403	2.9403	2.8739	4.3046
C2	1.0725		1.4386	2.2993	2.1661	1.3412	2.5411	3.4755	2.9012	2.9012	2.5873	3.3360
C3	2.2169	1.4386		1.3437	3.3557	2.3216	2.5587	2.1440	2.1434	2.1434	1.5015	2.1653
C4	3.3094	2.2993	1.3437		3.5017	2.4581	1.7230	2.6701	3.2334	3.2334	2.5284	1.0691
H5	2.5860	2.1661	3.3557	3.5017		1.0687	2.4430	5.4988	5.0088	5.0088	4.7144	4.5216
C6	2.1298	1.3412	2.3216	2.4581	1.0687		1.7186	4.4636	4.1190	4.1190	3.7390	3.5003
S7	3.5782	2.5411	2.5587	1.7230	2.4430	1.7186		4.3588	4.5994	4.5994	4.0224	2.4427
H8	3.9110	3.4755	2.1440	2.6701	5.4988	4.4636	4.3588		1.7532	1.7532	1.0816	2.5968
H9	2.9403	2.9012	2.1434	3.2334	5.0088	4.1190	4.5994	1.7532		1.7489	1.0844	3.6292
H10	2.9403	2.9012	2.1434	3.2334	5.0088	4.1190	4.5994	1.7532	1.7489		1.0844	3.6292
C11	2.8739	2.5873	1.5015	2.5284	4.7144	3.7390	4.0224	1.0816	1.0844	1.0844		2.8835
H12	4.3046	3.3360	2.1653	1.0691	4.5216	3.5003	2.4427	2.5968	3.6292	3.6292	2.8835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.308	H1	C2	C6	123.473
C2	C3	C4	111.414	C2	C3	C11	123.271
C2	C6	H5	127.651	C2	C6	S7	111.704
C3	C2	C6	113.219	C3	C4	S7	112.506
C3	C4	H12	127.266	C3	C11	H8	111.156
C3	C11	H9	110.941	C3	C11	H10	110.941
C4	C3	C11	125.315	C4	S7	C6	91.157
H5	C6	S7	120.646	S7	C4	H12	120.227
H8	C11	H9	108.081	H8	C11	H10	108.081
H9	C11	H10	107.496

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

using model chemistry: HF/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	CHELPG	AIM	ESP
1	H	0.168	0.122	0.002	0.185
2	C	-0.229	-0.184	0.125	-0.322
3	C	0.064	0.233	0.070	0.372
4	C	-0.234	-0.343	-0.286	-0.421
5	H	0.176	0.189	0.047	0.225
6	C	-0.180	-0.198	-0.329	-0.221
7	S	0.035	-0.015	0.244	0.010
8	H	0.100	0.042	-0.040	0.123
9	H	0.102	0.061	-0.038	0.143
10	H	0.102	0.061	-0.038	0.143
11	C	-0.278	-0.190	0.191	-0.492
12	H	0.174	0.221	0.037	0.255

	x	y	z	Total
	-0.492	1.105	0.000	1.210
CHELPG
AIM	-0.245	0.191	0.000	0.310
ESP	-0.518	1.075	0.000	1.193

	x	y	z
x	10.684	-0.629	0.000
y	-0.629	12.944	0.000
z	0.000	0.000	6.247

<r²>	185.968
(<r²>)^1/2	13.637

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

using model chemistry: HF/cc-pVTZ

States and conformations

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