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	hartrees
Energy at 0K	-590.329132
Energy at 298.15K	-590.335702
HF Energy	-590.329132
Nuclear repulsion energy	270.949954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3092	2.87
2	A'	3431	3082	2.55
3	A'	3386	3042	8.93
4	A'	3283	2950	26.15
5	A'	3202	2877	40.65
6	A'	1780	1599	2.30
7	A'	1643	1476	10.57
8	A'	1616	1452	10.30
9	A'	1569	1410	0.74
10	A'	1531	1376	5.88
11	A'	1381	1240	3.88
12	A'	1284	1154	1.58
13	A'	1213	1090	2.64
14	A'	1104	992	6.37
15	A'	1010	907	3.16
16	A'	926	832	12.29
17	A'	890	800	20.95
18	A'	709	637	1.31
19	A'	579	520	1.75
20	A'	340	306	0.90
21	A"	3253	2923	32.97
22	A"	1628	1463	4.72
23	A"	1172	1053	2.45
24	A"	1037	931	0.65
25	A"	890	800	70.07
26	A"	804	723	13.35
27	A"	657	590	10.40
28	A"	488	438	0.08
29	A"	252	226	2.34
30	A"	138	124	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.212	0.751	0.000
C2	-1.255	0.261	0.000
C3	0.000	0.974	0.000
C4	1.046	0.127	0.000
H5	-1.874	-1.819	0.000
C6	-1.105	-1.074	0.000
S7	0.558	-1.531	0.000
H8	1.132	2.801	0.000
H9	-0.386	2.898	0.876
H10	-0.386	2.898	-0.876
C11	0.098	2.476	0.000
H12	2.087	0.381	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0746	2.2229	3.3168	2.5918	2.1338	3.5891	3.9215	2.9511	2.9511	2.8825	4.3144
C2	1.0746		1.4433	2.3049	2.1705	1.3434	2.5500	3.4846	2.9109	2.9109	2.5948	3.3440
C3	2.2229	1.4433		1.3461	3.3637	2.3270	2.5671	2.1484	2.1486	2.1486	1.5045	2.1696
C4	3.3168	2.3049	1.3461		3.5091	2.4633	1.7285	2.6749	3.2398	3.2398	2.5328	1.0715
H5	2.5918	2.1705	3.3637	3.5091		1.0710	2.4495	5.5112	5.0229	5.0229	4.7257	4.5310
C6	2.1338	1.3434	2.3270	2.4633	1.0710		1.7253	4.4733	4.1300	4.1300	3.7475	3.5077
S7	3.5891	2.5500	2.5671	1.7285	2.4495	1.7253		4.3695	4.6128	4.6128	4.0333	2.4481
H8	3.9215	3.4846	2.1484	2.6749	5.5112	4.4733	4.3695		1.7550	1.7550	1.0835	2.6012
H9	2.9511	2.9109	2.1486	3.2398	5.0229	4.1300	4.6128	1.7550		1.7513	1.0861	3.6357
H10	2.9511	2.9109	2.1486	3.2398	5.0229	4.1300	4.6128	1.7550	1.7513		1.0861	3.6357
C11	2.8825	2.5948	1.5045	2.5328	4.7257	3.7475	4.0333	1.0835	1.0861	1.0861		2.8885
H12	4.3144	3.3440	2.1696	1.0715	4.5310	3.5077	2.4481	2.6012	3.6357	3.6357	2.8885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.305	H1	C2	C6	123.505
C2	C3	C4	111.391	C2	C3	C11	123.332
C2	C6	H5	127.690	C2	C6	S7	111.795
C3	C2	C6	113.190	C3	C4	S7	112.626
C3	C4	H12	127.276	C3	C11	H8	111.178
C3	C11	H9	111.041	C3	C11	H10	111.041
C4	C3	C11	125.277	C4	S7	C6	90.998
H5	C6	S7	120.515	S7	C4	H12	120.098
H8	C11	H9	107.981	H8	C11	H10	107.981
H9	C11	H10	107.463

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

using model chemistry: HF/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	0.204
2	C	-0.175
3	C	0.066
4	C	-0.449
5	H	0.231
6	C	-0.409
7	S	0.278
8	H	0.176
9	H	0.178
10	H	0.178
11	C	-0.503
12	H	0.225

	x	y	Total
	-0.539	1.088	1.214
CHELPG	-0.522	0.956	1.089
AIM	-0.301	0.317	0.437
ESP	-0.566	1.051	1.194

	x	y	z
x	9.727	-0.646	0.001
y	-0.646	11.694	0.000
z	0.001	0.000	4.929

<r²>	186.702
(<r²>)^1/2	13.664

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

using model chemistry: HF/6-31G*

States and conformations

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