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	hartrees
Energy at 0K	-592.250662
Energy at 298.15K	-592.256835
HF Energy	-592.250662
Nuclear repulsion energy	272.658985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3138	1.11
2	A'	3262	3108	5.95
3	A'	3244	3091	8.44
4	A'	3159	3010	13.11
5	A'	3063	2918	33.33
6	A'	1627	1550	2.73
7	A'	1530	1458	14.00
8	A'	1498	1427	10.68
9	A'	1429	1361	0.31
10	A'	1406	1339	0.97
11	A'	1277	1217	12.22
12	A'	1198	1141	12.66
13	A'	1124	1071	2.85
14	A'	1074	1023	4.10
15	A'	1003	956	1.09
16	A'	873	831	15.46
17	A'	760	724	0.29
18	A'	683	651	2.47
19	A'	558	532	0.51
20	A'	309	294	0.87
21	A"	3133	2984	12.28
22	A"	1495	1424	10.59
23	A"	1064	1013	0.53
24	A"	924	880	0.56
25	A"	851	810	16.23
26	A"	701	668	84.67
27	A"	579	551	0.30
28	A"	481	458	5.81
29	A"	233	222	3.62
30	A"	70	67	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	-2.378	-1.561	0.000
C2	-1.429	-1.039	0.000
H3	-2.137	1.070	0.000
C4	-1.298	0.383	0.000
C5	0.000	0.813	0.000
H6	-0.027	-2.740	0.000
C7	-0.225	-1.677	0.000
S8	1.079	-0.547	0.000
H9	-0.329	2.918	0.000
H10	1.122	2.431	0.885
H11	1.122	2.431	-0.885
C12	0.513	2.221	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0830	2.6423	2.2244	3.3603	2.6298	2.1565	3.6030	4.9257	5.3826	5.3826	4.7606
C2	1.0830		2.2242	1.4280	2.3392	2.2044	1.3632	2.5563	4.1071	4.3969	4.3969	3.7947
H3	2.6423	2.2242		1.0842	2.1520	4.3547	3.3467	3.5990	2.5849	3.6406	3.6406	2.8884
C4	2.2244	1.4280	1.0842		1.3670	3.3714	2.3227	2.5521	2.7137	3.2912	3.2912	2.5799
C5	3.3603	2.3392	2.1520	1.3670		3.5525	2.4998	1.7355	2.1310	2.1588	2.1588	1.4988
H6	2.6298	2.2044	4.3547	3.3714	3.5525		1.0809	2.4563	5.6659	5.3702	5.3702	4.9902
C7	2.1565	1.3632	3.3467	2.3227	2.4998	1.0809		1.7256	4.5963	4.4127	4.4127	3.9673
S8	3.6030	2.5563	3.5990	2.5521	1.7355	2.4563	1.7256		3.7401	3.1065	3.1065	2.8251
H9	4.9257	4.1071	2.5849	2.7137	2.1310	5.6659	4.5963	3.7401		1.7683	1.7683	1.0930
H10	5.3826	4.3969	3.6406	3.2912	2.1588	5.3702	4.4127	3.1065	1.7683		1.7693	1.0946
H11	5.3826	4.3969	3.6406	3.2912	2.1588	5.3702	4.4127	3.1065	1.7683	1.7693		1.0946
C12	4.7606	3.7947	2.8884	2.5799	1.4988	4.9902	3.9673	2.8251	1.0930	1.0946	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.131	H1	C2	C7	123.252
C2	C4	H3	124.023	C2	C4	C5	113.610
C2	C7	H6	128.441	C2	C7	S8	111.165
H3	C4	C5	122.367	C4	C2	C7	112.617
C4	C5	S8	110.124	C4	C5	C12	128.315
C5	S8	C7	92.484	C5	C12	H9	109.621
C5	C12	H10	111.747	C5	C12	H11	111.747
H6	C7	S8	120.393	S8	C5	C12	121.561
H9	C12	H10	107.864	H9	C12	H11	107.864
H10	C12	H11	107.841

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)

using model chemistry: wB97X-D/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	0.161
2	C	-0.267
3	H	0.155
4	C	0.082
5	C	-0.046
6	H	0.188
7	C	-0.168
8	S	-0.026
9	H	0.172
10	H	0.178
11	H	0.178
12	C	-0.605

	x	y	z	Total
	-0.433	0.612	0.000	0.750
CHELPG
AIM
ESP

	x	y	z
x	12.235	0.366	0.000
y	0.366	12.470	0.000
z	0.000	0.000	7.198

<r²>	177.409
(<r²>)^1/2	13.320

All results from a given calculation for C5H6S (Thiophene, 2-methyl-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)