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	hartrees
Energy at 0K	-592.250860
Energy at 298.15K	-592.257149
HF Energy	-592.250860
Nuclear repulsion energy	270.061201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3144	0.66
2	A'	3274	3119	0.80
3	A'	3249	3095	5.61
4	A'	3152	3002	16.84
5	A'	3062	2917	36.07
6	A'	1636	1558	3.87
7	A'	1515	1443	15.98
8	A'	1490	1420	3.55
9	A'	1444	1376	7.41
10	A'	1424	1357	0.24
11	A'	1279	1218	2.91
12	A'	1200	1143	2.31
13	A'	1127	1074	4.70
14	A'	1020	971	7.88
15	A'	958	913	3.89
16	A'	888	846	16.76
17	A'	861	820	10.60
18	A'	676	644	0.48
19	A'	553	527	0.45
20	A'	325	310	0.91
21	A"	3133	2985	16.30
22	A"	1495	1424	8.41
23	A"	1071	1020	2.31
24	A"	912	869	0.16
25	A"	781	744	88.56
26	A"	705	671	4.42
27	A"	610	581	15.82
28	A"	465	443	0.00
29	A"	237	226	3.85
30	A"	122	117	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.215	0.785	0.000
C2	-1.253	0.286	0.000
C3	0.000	0.980	0.000
C4	1.053	0.108	0.000
H5	-1.896	-1.822	0.000
C6	-1.118	-1.072	0.000
S7	0.540	-1.537	0.000
H8	1.180	2.782	0.000
H9	-0.347	2.913	0.883
H10	-0.347	2.913	-0.883
C11	0.130	2.477	0.000
H12	2.108	0.348	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0841	2.2238	3.3378	2.6262	2.1568	3.6036	3.9389	2.9661	2.9661	2.8922	4.3454
C2	1.0841		1.4325	2.3130	2.2035	1.3642	2.5571	3.4857	2.9161	2.9161	2.5914	3.3617
C3	2.2238	1.4325		1.3673	3.3833	2.3367	2.5750	2.1537	2.1535	2.1535	1.5024	2.2009
C4	3.3378	2.3130	1.3673		3.5248	2.4711	1.7239	2.6767	3.2573	3.2573	2.5421	1.0818
H5	2.6262	2.2035	3.3833	3.5248		1.0809	2.4529	5.5369	5.0595	5.0595	4.7525	4.5544
C6	2.1568	1.3642	2.3367	2.4711	1.0809		1.7221	4.4867	4.1538	4.1538	3.7619	3.5246
S7	3.6036	2.5571	2.5750	1.7239	2.4529	1.7221		4.3666	4.6235	4.6235	4.0353	2.4523
H8	3.9389	3.4857	2.1537	2.6767	5.5369	4.4867	4.3666		1.7692	1.7692	1.0929	2.6051
H9	2.9661	2.9161	2.1535	3.2573	5.0595	4.1538	4.6235	1.7692		1.7663	1.0949	3.6594
H10	2.9661	2.9161	2.1535	3.2573	5.0595	4.1538	4.6235	1.7692	1.7663		1.0949	3.6594
C11	2.8922	2.5914	1.5024	2.5421	4.7525	3.7619	4.0353	1.0929	1.0949	1.0949		2.9059
H12	4.3454	3.3617	2.2009	1.0818	4.5544	3.5246	2.4523	2.6051	3.6594	3.6594	2.9059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.579	H1	C2	C6	123.105
C2	C3	C4	111.381	C2	C3	C11	123.980
C2	C6	H5	128.253	C2	C6	S7	111.374
C3	C2	C6	113.316	C3	C4	S7	112.302
C3	C4	H12	127.583	C3	C11	H8	111.186
C3	C11	H9	111.044	C3	C11	H10	111.044
C4	C3	C11	124.639	C4	S7	C6	91.627
H5	C6	S7	120.374	S7	C4	H12	120.115
H8	C11	H9	107.935	H8	C11	H10	107.935
H9	C11	H10	107.539

All results from a given calculation for C₅H₆S (Thiophene, 3-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	0.159
2	C	-0.204
3	C	0.243
4	C	-0.213
5	H	0.190
6	C	-0.203
7	S	-0.009
8	H	0.162
9	H	0.172
10	H	0.172
11	C	-0.652
12	H	0.184

	x	y	z	Total
	-0.348	0.932	0.000	0.994
CHELPG
AIM
ESP

	x	y	z
x	11.284	-0.504	0.000
y	-0.504	13.319	0.000
z	0.000	0.000	7.231

<r²>	187.550
(<r²>)^1/2	13.695

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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