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	hartrees
Energy at 0K	-590.434178
Energy at 298.15K	-590.440770
HF Energy	-590.434178
Nuclear repulsion energy	271.685695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3068	1.55
2	A'	3381	3059	1.72
3	A'	3340	3021	6.52
4	A'	3237	2928	24.01
5	A'	3160	2858	38.75
6	A'	1746	1580	4.47
7	A'	1612	1459	12.04
8	A'	1576	1426	7.53
9	A'	1540	1393	1.05
10	A'	1513	1368	5.34
11	A'	1366	1236	3.23
12	A'	1266	1145	1.84
13	A'	1195	1081	2.32
14	A'	1091	987	6.28
15	A'	1001	906	2.76
16	A'	916	828	10.91
17	A'	884	799	20.75
18	A'	705	638	0.89
19	A'	576	521	1.00
20	A'	341	309	0.97
21	A"	3205	2899	25.37
22	A"	1600	1447	5.82
23	A"	1161	1051	1.45
24	A"	1040	941	0.11
25	A"	888	804	70.94
26	A"	803	727	15.28
27	A"	659	596	14.87
28	A"	493	446	0.21
29	A"	252	228	2.92
30	A"	142	128	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.206	0.748	0.000
C2	-1.251	0.261	0.000
C3	0.000	0.971	0.000
C4	1.045	0.125	0.000
H5	-1.871	-1.815	0.000
C6	-1.101	-1.073	0.000
S7	0.556	-1.526	0.000
H8	1.130	2.793	0.000
H9	-0.386	2.890	0.875
H10	-0.386	2.890	-0.875
C11	0.098	2.470	0.000
H12	2.084	0.380	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0726	2.2177	3.3106	2.5852	2.1302	3.5776	3.9132	2.9432	2.9432	2.8766	4.3058
C2	1.0726		1.4384	2.2999	2.1667	1.3423	2.5408	3.4754	2.9019	2.9019	2.5881	3.3365
C3	2.2177	1.4384		1.3446	3.3562	2.3222	2.5583	2.1435	2.1432	2.1432	1.5017	2.1659
C4	3.3106	2.2999	1.3446		3.5025	2.4584	1.7223	2.6687	3.2334	3.2334	2.5286	1.0694
H5	2.5852	2.1667	3.3562	3.5025		1.0689	2.4435	5.4989	5.0101	5.0101	4.7156	4.5229
C6	2.1302	1.3423	2.3222	2.4584	1.0689		1.7177	4.4636	4.1204	4.1204	3.7404	3.5010
S7	3.5776	2.5408	2.5583	1.7223	2.4435	1.7177		4.3566	4.5987	4.5987	4.0218	2.4431
H8	3.9132	3.4754	2.1435	2.6687	5.4989	4.4636	4.3566		1.7534	1.7534	1.0814	2.5940
H9	2.9432	2.9019	2.1432	3.2334	5.0101	4.1204	4.5987	1.7534		1.7491	1.0843	3.6280
H10	2.9432	2.9019	2.1432	3.2334	5.0101	4.1204	4.5987	1.7534	1.7491		1.0843	3.6280
C11	2.8766	2.5881	1.5017	2.5286	4.7156	3.7404	4.0218	1.0814	1.0843	1.0843		2.8825
H12	4.3058	3.3365	2.1659	1.0694	4.5229	3.5010	2.4431	2.5940	3.6280	3.6280	2.8825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.392	H1	C2	C6	123.400
C2	C3	C4	111.412	C2	C3	C11	123.340
C2	C6	H5	127.580	C2	C6	S7	111.674
C3	C2	C6	113.208	C3	C4	S7	112.478
C3	C4	H12	127.216	C3	C11	H8	111.112
C3	C11	H9	110.917	C3	C11	H10	110.917
C4	C3	C11	125.248	C4	S7	C6	91.227
H5	C6	S7	120.745	S7	C4	H12	120.306
H8	C11	H9	108.116	H8	C11	H10	108.116
H9	C11	H10	107.524

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

using model chemistry: HF/daug-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	0.538
2	C	-1.099
3	C	2.468
4	C	-1.384
5	H	0.668
6	C	-0.676
7	S	-0.478
8	H	0.123
9	H	0.259
10	H	0.259
11	C	-1.325
12	H	0.648

	x	y	z	Total
	-0.484	1.153	0.000	1.250
CHELPG
AIM
ESP

	x	y	z
x	11.369	-0.587	0.000
y	-0.587	13.639	0.000
z	0.000	0.000	7.747

<r²>	186.108
(<r²>)^1/2	13.642

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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