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	hartrees
Energy at 0K	-35.053342
Energy at 298.15K	-35.057625
Nuclear repulsion energy	74.191015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3175	3.82
2	A₁	3226	3124	6.23
3	A₁	1478	1431	16.32
4	A₁	1374	1330	0.05
5	A₁	1107	1072	3.14
6	A₁	1041	1008	4.56
7	A₁	788	763	29.66
8	A₁	586	568	1.00
9	A₂	953	923	0.00
10	A₂	714	692	0.00
11	A₂	555	538	0.00
12	B₁	907	878	0.68
13	B₁	743	719	222.49
14	B₁	427	413	0.92
15	B₂	3273	3170	4.27
16	B₂	3205	3104	6.23
17	B₂	1556	1507	0.07
18	B₂	1260	1220	19.80
19	B₂	1110	1075	5.85
20	B₂	849	822	0.30
21	B₂	693	671	0.01

Atom	y (Å)	z (Å)
S1	0.000	1.524
C2	1.282	0.243
C3	-1.282	0.243
C4	0.731	-1.036
C5	-0.731	-1.036
H6	2.328	0.542
H7	-2.328	0.542
H8	1.336	-1.943
H9	-1.336	-1.943

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.8126	1.8126	2.6622	2.6622	2.5264	2.5264	3.7155	3.7155
C2	1.8126		2.5648	1.3928	2.3849	1.0871	3.6223	2.1866	3.4109
C3	1.8126	2.5648		2.3849	1.3928	3.6223	1.0871	3.4109	2.1866
C4	2.6622	1.3928	2.3849		1.4614	2.2448	3.4412	1.0905	2.2570
C5	2.6622	2.3849	1.3928	1.4614		3.4412	2.2448	2.2570	1.0905
H6	2.5264	1.0871	3.6223	2.2448	3.4412		4.6552	2.6753	4.4267
H7	2.5264	3.6223	1.0871	3.4412	2.2448	4.6552		4.4267	2.6753
H8	3.7155	2.1866	3.4109	1.0905	2.2570	2.6753	4.4267		2.6720
H9	3.7155	3.4109	2.1866	2.2570	1.0905	4.4267	2.6753	2.6720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.635	S1	C2	H6	119.078
S1	C3	C5	111.635	S1	C3	H7	119.078
C2	S1	C3	90.060	C2	C4	C5	113.335
C2	C4	H8	122.949	C3	C5	C4	113.335
C3	C5	H9	122.949	C4	C2	H6	129.287
C4	C5	H9	123.716	C5	C3	H7	129.287
C5	C4	H8	123.716

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/CEP-31G

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	S	0.185
2	C	-0.520
3	C	-0.520
4	C	-0.162
5	C	-0.162
6	H	0.299
7	H	0.299
8	H	0.291
9	H	0.291

<r²>	84.852
(<r²>)^1/2	9.212

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)