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	hartrees
Energy at 0K	-549.068279
Energy at 298.15K	-549.072690
HF Energy	-548.588450
Nuclear repulsion energy	200.926917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3129	2.50
2	A₁	3253	3095	1.21
3	A₁	1423	1353	2.33
4	A₁	1394	1326	9.90
5	A₁	1160	1104	6.77
6	A₁	1047	996	1.35
7	A₁	849	808	28.61
8	A₁	640	608	0.85
9	A₂	866	824	0.00
10	A₂	700	666	0.00
11	A₂	584	555	0.00
12	B₁	872	829	2.51
13	B₁	732	697	149.76
14	B₁	467	444	1.05
15	B₂	3283	3124	0.06
16	B₂	3239	3081	2.56
17	B₂	1515	1441	0.67
18	B₂	1331	1266	9.83
19	B₂	1152	1096	5.96
20	B₂	912	868	0.04
21	B₂	759	723	0.02

Atom	y (Å)	z (Å)
S1	0.000	1.203
C2	1.245	-0.005
C3	-1.245	-0.005
C4	0.720	-1.283
C5	-0.720	-1.283
H6	2.287	0.284
H7	-2.287	0.284
H8	1.331	-2.178
H9	-1.331	-2.178

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7344	1.7344	2.5879	2.5879	2.4646	2.4646	3.6330	3.6330
C2	1.7344		2.4907	1.3821	2.3449	1.0807	3.5440	2.1751	3.3704
C3	1.7344	2.4907		2.3449	1.3821	3.5440	1.0807	3.3704	2.1751
C4	2.5879	1.3821	2.3449		1.4409	2.2156	3.3910	1.0832	2.2379
C5	2.5879	2.3449	1.3821	1.4409		3.3910	2.2156	2.2379	1.0832
H6	2.4646	1.0807	3.5440	2.2156	3.3910		4.5738	2.6409	4.3758
H7	2.4646	3.5440	1.0807	3.3910	2.2156	4.5738		4.3758	2.6409
H8	3.6330	2.1751	3.3704	1.0832	2.2379	2.6409	4.3758		2.6615
H9	3.6330	3.3704	2.1751	2.2379	1.0832	4.3758	2.6409	2.6615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.786	S1	C2	H6	120.420
S1	C3	C5	111.786	S1	C3	H7	120.420
C2	S1	C3	91.785	C2	C4	C5	112.321
C2	C4	H8	123.385	C3	C5	C4	112.321
C3	C5	H9	123.385	C4	C2	H6	127.794
C4	C5	H9	124.294	C5	C3	H7	127.794
C5	C4	H8	124.294

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: MP2/3-21G*

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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All results from a given calculation for C4H4S (Thiophene)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)