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	hartrees
Energy at 0K	-590.371121
Energy at 298.15K	-590.377713
Nuclear repulsion energy	270.256131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3101	1.64
2	A'	3396	3092	1.70
3	A'	3354	3054	6.22
4	A'	3255	2964	24.48
5	A'	3167	2884	40.32
6	A'	1755	1598	3.98
7	A'	1603	1460	17.88
8	A'	1585	1443	3.71
9	A'	1528	1392	2.41
10	A'	1505	1370	3.47
11	A'	1353	1232	3.81
12	A'	1262	1149	1.97
13	A'	1184	1078	2.14
14	A'	1085	988	6.50
15	A'	1000	911	2.64
16	A'	911	830	12.76
17	A'	881	802	19.57
18	A'	703	640	1.05
19	A'	574	523	1.23
20	A'	341	310	1.01
21	A"	3224	2935	26.14
22	A"	1580	1439	5.93
23	A"	1147	1044	1.23
24	A"	1012	921	0.03
25	A"	865	788	74.82
26	A"	786	715	13.10
27	A"	648	590	14.61
28	A"	482	439	0.27
29	A"	251	228	2.92
30	A"	150	136	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.218	0.755	0.000
C2	-1.256	0.265	0.000
C3	0.000	0.978	0.000
C4	1.050	0.128	0.000
H5	-1.882	-1.825	0.000
C6	-1.108	-1.076	0.000
S7	0.559	-1.535	0.000
H8	1.136	2.804	0.000
H9	-0.390	2.900	0.881
H10	-0.390	2.900	-0.881
C11	0.097	2.479	0.000
H12	2.097	0.382	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0801	2.2294	3.3280	2.6020	2.1415	3.6002	3.9306	2.9527	2.9527	2.8869	4.3310
C2	1.0801		1.4443	2.3102	2.1812	1.3488	2.5565	3.4885	2.9105	2.9105	2.5954	3.3547
C3	2.2294	1.4443		1.3510	3.3756	2.3333	2.5745	2.1508	2.1504	2.1504	1.5048	2.1796
C4	3.3280	2.3102	1.3510		3.5223	2.4708	1.7339	2.6776	3.2461	3.2461	2.5373	1.0770
H5	2.6020	2.1812	3.3756	3.5223		1.0769	2.4579	5.5256	5.0325	5.0325	4.7373	4.5493
C6	2.1415	1.3488	2.3333	2.4708	1.0769		1.7292	4.4819	4.1352	4.1352	3.7539	3.5205
S7	3.6002	2.5565	2.5745	1.7339	2.4579	1.7292		4.3774	4.6207	4.6207	4.0412	2.4576
H8	3.9306	3.4885	2.1508	2.6776	5.5256	4.4819	4.3774		1.7650	1.7650	1.0884	2.6054
H9	2.9527	2.9105	2.1504	3.2461	5.0325	4.1352	4.6207	1.7650		1.7618	1.0912	3.6471
H10	2.9527	2.9105	2.1504	3.2461	5.0325	4.1352	4.6207	1.7650	1.7618		1.0912	3.6471
C11	2.8869	2.5954	1.5048	2.5373	4.7373	3.7539	4.0412	1.0884	1.0912	1.0912		2.8976
H12	4.3310	3.3547	2.1796	1.0770	4.5493	3.5205	2.4576	2.6054	3.6471	3.6471	2.8976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.409	H1	C2	C6	123.322
C2	C3	C4	111.430	C2	C3	C11	123.286
C2	C6	H5	127.759	C2	C6	S7	111.721
C3	C2	C6	113.269	C3	C4	S7	112.547
C3	C4	H12	127.351	C3	C11	H8	111.054
C3	C11	H9	110.854	C3	C11	H10	110.854
C4	C3	C11	125.284	C4	S7	C6	91.033
H5	C6	S7	120.520	S7	C4	H12	120.102
H8	C11	H9	108.144	H8	C11	H10	108.144
H9	C11	H10	107.662

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.465
2	C	0.379
3	C	-0.278
4	C	0.298
5	H	-0.354
6	C	-0.077
7	S	0.597
8	H	-0.154
9	H	0.046
10	H	0.046
11	C	0.458
12	H	-0.499

	x	y	z	Total
	-0.506	1.193	0.000	1.296
CHELPG
AIM
ESP

<r²>	187.809
(<r²>)^1/2	13.704

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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