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	hartrees
Energy at 0K	-587.142230
Energy at 298.15K	-587.148356
Nuclear repulsion energy	267.025967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3179	2.19
2	A'	3223	3170	3.24
3	A'	3159	3107	0.44
4	A'	3079	3028	5.16
5	A'	2983	2934	13.92
6	A'	1594	1567	2.62
7	A'	1499	1475	16.99
8	A'	1472	1447	6.90
9	A'	1401	1378	8.97
10	A'	1380	1357	6.29
11	A'	1239	1218	5.18
12	A'	1152	1133	3.27
13	A'	1096	1078	5.08
14	A'	1013	997	13.17
15	A'	944	928	1.48
16	A'	819	806	21.61
17	A'	774	761	1.77
18	A'	652	641	1.61
19	A'	540	531	0.79
20	A'	315	309	1.18
21	A"	3046	2996	7.35
22	A"	1486	1462	12.38
23	A"	1060	1043	15.72
24	A"	891	876	1.29
25	A"	775	763	91.02
26	A"	699	687	16.19
27	A"	603	593	17.73
28	A"	450	443	0.12
29	A"	231	227	4.35
30	A"	116	114	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.216	0.821	0.000
C2	-1.256	0.300	0.000
C3	0.000	0.990	0.000
C4	1.065	0.140	0.000
H5	-1.937	-1.802	0.000
C6	-1.149	-1.054	0.000
S7	0.560	-1.571	0.000
H8	1.172	2.793	0.000
H9	-0.373	2.911	0.893
H10	-0.373	2.911	-0.893
C11	0.115	2.477	0.000
H12	2.123	0.394	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0921	2.2222	3.3512	2.6385	2.1575	3.6645	3.9193	2.9255	2.9255	2.8589	4.3595
C2	1.0921		1.4333	2.3272	2.2097	1.3581	2.6074	3.4799	2.8972	2.8972	2.5730	3.3803
C3	2.2222	1.4333		1.3627	3.3984	2.3448	2.6214	2.1502	2.1506	2.1506	1.4916	2.2047
C4	3.3512	2.3272	1.3627		3.5762	2.5162	1.7845	2.6546	3.2466	3.2466	2.5226	1.0873
H5	2.6385	2.2097	3.3984	3.5762		1.0866	2.5077	5.5479	5.0455	5.0455	4.7459	4.6159
C6	2.1575	1.3581	2.3448	2.5162	1.0866		1.7855	4.4927	4.1375	4.1375	3.7505	3.5780
S7	3.6645	2.6074	2.6214	1.7845	2.5077	1.7855		4.4065	4.6639	4.6639	4.0724	2.5108
H8	3.9193	3.4799	2.1502	2.6546	5.5479	4.4927	4.4065		1.7876	1.7876	1.1028	2.5803
H9	2.9255	2.8972	2.1506	3.2466	5.0455	4.1375	4.6639	1.7876		1.7851	1.1057	3.6547
H10	2.9255	2.8972	2.1506	3.2466	5.0455	4.1375	4.6639	1.7876	1.7851		1.1057	3.6547
C11	2.8589	2.5730	1.4916	2.5226	4.7459	3.7505	4.0724	1.1028	1.1057	1.1057		2.8930
H12	4.3595	3.3803	2.2047	1.0873	4.6159	3.5780	2.5108	2.5803	3.6547	3.6547	2.8930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	122.697	H1	C2	C6	123.050
C2	C3	C4	112.656	C2	C3	C11	123.196
C2	C6	H5	129.000	C2	C6	S7	111.354
C3	C2	C6	114.253	C3	C4	S7	112.109
C3	C4	H12	127.931	C3	C11	H8	111.061
C3	C11	H9	110.921	C3	C11	H10	110.921
C4	C3	C11	124.148	C4	S7	C6	89.628
H5	C6	S7	119.646	S7	C4	H12	119.960
H8	C11	H9	108.076	H8	C11	H10	108.076
H9	C11	H10	107.649

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

using model chemistry: LSDA/3-21G

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	0.212
2	C	-0.146
3	C	0.082
4	C	-0.597
5	H	0.246
6	C	-0.589
7	S	0.550
8	H	0.226
9	H	0.237
10	H	0.237
11	C	-0.695
12	H	0.238

	x	y	z	Total
	-0.478	1.193	0.000	1.285
CHELPG
AIM
ESP

	x	y	z
x	9.898	-0.409	0.000
y	-0.409	11.980	0.000
z	0.000	0.000	4.078

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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