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	hartrees
Energy at 0K	-591.909051
Energy at 298.15K	-591.915078
Nuclear repulsion energy	267.811040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3168	0.57
2	A'	3178	3159	0.71
3	A'	3137	3119	4.41
4	A'	3068	3050	11.92
5	A'	2966	2949	33.22
6	A'	1555	1546	3.54
7	A'	1446	1437	8.81
8	A'	1411	1402	2.21
9	A'	1375	1367	5.84
10	A'	1340	1333	0.64
11	A'	1198	1191	2.71
12	A'	1132	1125	3.18
13	A'	1051	1045	3.86
14	A'	968	962	10.09
15	A'	920	915	2.19
16	A'	846	841	13.65
17	A'	815	811	4.46
18	A'	649	645	0.37
19	A'	533	529	0.29
20	A'	313	312	0.88
21	A"	3030	3013	13.73
22	A"	1403	1395	6.14
23	A"	1005	999	3.70
24	A"	845	840	0.12
25	A"	736	731	59.34
26	A"	646	642	1.39
27	A"	588	584	10.32
28	A"	448	445	0.19
29	A"	228	227	3.07
30	A"	110	110	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	-2.233	0.808	0.000
C2	-1.260	0.297	0.000
C3	0.000	0.992	0.000
C4	1.062	0.107	0.000
H5	-1.917	-1.836	0.000
C6	-1.129	-1.074	0.000
S7	0.542	-1.554	0.000
H8	1.196	2.804	0.000
H9	-0.351	2.940	0.892
H10	-0.351	2.940	-0.892
C11	0.134	2.491	0.000
H12	2.133	0.341	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0988	2.2402	3.3689	2.6629	2.1816	3.6443	3.9671	2.9797	2.9797	2.9041	4.3910
C2	1.0988		1.4386	2.3300	2.2324	1.3777	2.5838	3.5090	2.9330	2.9330	2.5990	3.3934
C3	2.2402	1.4386		1.3828	3.4165	2.3547	2.6034	2.1711	2.1708	2.1708	1.5050	2.2306
C4	3.3689	2.3300	1.3828		3.5569	2.4899	1.7407	2.7006	3.2892	3.2892	2.5585	1.0962
H5	2.6629	2.2324	3.4165	3.5569		1.0957	2.4754	5.5875	5.1044	5.1044	4.7886	4.5982
C6	2.1816	1.3777	2.3547	2.4899	1.0957		1.7395	4.5220	4.1847	4.1847	3.7825	3.5565
S7	3.6443	2.5838	2.6034	1.7407	2.4754	1.7395		4.4072	4.6680	4.6680	4.0659	2.4743
H8	3.9671	3.5090	2.1711	2.7006	5.5875	4.5220	4.4072		1.7909	1.7909	1.1068	2.6360
H9	2.9797	2.9330	2.1708	3.2892	5.1044	4.1847	4.6680	1.7909		1.7840	1.1102	3.7047
H10	2.9797	2.9330	2.1708	3.2892	5.1044	4.1847	4.6680	1.7909	1.7840		1.1102	3.7047
C11	2.9041	2.5990	1.5050	2.5585	4.7886	3.7825	4.0659	1.1068	1.1102	1.1102		2.9362
H12	4.3910	3.3934	2.2306	1.0962	4.5982	3.5565	2.4743	2.6360	3.7047	3.7047	2.9362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.435	H1	C2	C6	123.115
C2	C3	C4	111.329	C2	C3	C11	123.982
C2	C6	H5	128.638	C2	C6	S7	111.445
C3	C2	C6	113.451	C3	C4	S7	112.414
C3	C4	H12	127.887	C3	C11	H8	111.548
C3	C11	H9	111.318	C3	C11	H10	111.318
C4	C3	C11	124.688	C4	S7	C6	91.361
H5	C6	S7	119.918	S7	C4	H12	119.699
H8	C11	H9	107.758	H8	C11	H10	107.758
H9	C11	H10	106.924

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

using model chemistry: PBEPBE/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	-0.027
2	C	0.045
3	C	-0.046
4	C	-0.157
5	H	0.021
6	C	-0.125
7	S	0.141
8	H	0.031
9	H	0.051
10	H	0.051
11	C	0.008
12	H	0.009

	x	y	z	Total
	-0.255	0.780	0.000	0.820
CHELPG
AIM
ESP

	x	y	z
x	11.033	-0.287	0.000
y	-0.287	13.320	0.000
z	0.000	0.000	5.078

<r²>	189.877
(<r²>)^1/2	13.780

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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