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	hartrees
Energy at 0K	-592.350903
Energy at 298.15K	-592.357093
Nuclear repulsion energy	268.552179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3153	0.87
2	A'	3240	3142	1.00
3	A'	3200	3104	5.40
4	A'	3117	3024	15.42
5	A'	3025	2934	34.84
6	A'	1602	1554	2.99
7	A'	1481	1436	11.73
8	A'	1455	1412	1.88
9	A'	1412	1369	3.57
10	A'	1392	1351	2.11
11	A'	1240	1203	3.30
12	A'	1167	1132	2.84
13	A'	1088	1055	3.46
14	A'	1002	972	8.93
15	A'	943	914	2.44
16	A'	856	830	16.19
17	A'	826	801	5.33
18	A'	663	643	0.65
19	A'	543	527	0.55
20	A'	322	312	0.87
21	A"	3080	2988	18.49
22	A"	1454	1410	5.66
23	A"	1048	1016	3.20
24	A"	892	865	0.01
25	A"	772	749	57.07
26	A"	683	663	2.69
27	A"	608	590	10.27
28	A"	458	445	0.06
29	A"	235	228	2.76
30	A"	119	115	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.224	0.796	0.000
C2	-1.257	0.290	0.000
C3	0.000	0.987	0.000
C4	1.059	0.113	0.000
H5	-1.909	-1.827	0.000
C6	-1.125	-1.072	0.000
S7	0.547	-1.551	0.000
H8	1.178	2.803	0.000
H9	-0.360	2.929	0.887
H10	-0.360	2.929	-0.887
C11	0.124	2.487	0.000
H12	2.120	0.353	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0914	2.2319	3.3527	2.6419	2.1677	3.6308	3.9496	2.9677	2.9677	2.8934	4.3667
C2	1.0914		1.4373	2.3222	2.2148	1.3685	2.5769	3.4994	2.9249	2.9249	2.5950	3.3779
C3	2.2319	1.4373		1.3729	3.4002	2.3465	2.5960	2.1647	2.1650	2.1650	1.5048	2.2132
C4	3.3527	2.3222	1.3729		3.5451	2.4843	1.7406	2.6931	3.2757	3.2757	2.5510	1.0885
H5	2.6419	2.2148	3.4002	3.5451		1.0881	2.4708	5.5647	5.0795	5.0795	4.7687	4.5808
C6	2.1677	1.3685	2.3465	2.4843	1.0881		1.7386	4.5080	4.1690	4.1690	3.7718	3.5442
S7	3.6308	2.5769	2.5960	1.7406	2.4708	1.7386		4.3996	4.6558	4.6558	4.0594	2.4697
H8	3.9496	3.4994	2.1647	2.6931	5.5647	4.5080	4.3996		1.7801	1.7801	1.1000	2.6257
H9	2.9677	2.9249	2.1650	3.2757	5.0795	4.1690	4.6558	1.7801		1.7739	1.1033	3.6848
H10	2.9677	2.9249	2.1650	3.2757	5.0795	4.1690	4.6558	1.7801	1.7739		1.1033	3.6848
C11	2.8934	2.5950	1.5048	2.5510	4.7687	3.7718	4.0594	1.1000	1.1033	1.1033		2.9219
H12	4.3667	3.3779	2.2132	1.0885	4.5808	3.5442	2.4697	2.6257	3.6848	3.6848	2.9219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.341	H1	C2	C6	123.180
C2	C3	C4	111.430	C2	C3	C11	123.762
C2	C6	H5	128.367	C2	C6	S7	111.515
C3	C2	C6	113.479	C3	C4	S7	112.446
C3	C4	H12	127.722	C3	C11	H8	111.475
C3	C11	H9	111.290	C3	C11	H10	111.290
C4	C3	C11	124.807	C4	S7	C6	91.130
H5	C6	S7	120.118	S7	C4	H12	119.831
H8	C11	H9	107.786	H8	C11	H10	107.786
H9	C11	H10	107.006

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

using model chemistry: B3LYP/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	-0.036
2	C	0.051
3	C	-0.053
4	C	-0.139
5	H	0.010
6	C	-0.106
7	S	0.130
8	H	0.017
9	H	0.037
10	H	0.037
11	C	0.055
12	H	-0.002

	x	y	z	Total
	-0.289	0.792	0.000	0.843
CHELPG
AIM
ESP

	x	y	z
x	10.769	-0.343	0.000
y	-0.343	12.927	0.000
z	0.000	0.000	4.997

<r²>	189.125
(<r²>)^1/2	13.752

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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