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	hartrees
Energy at 0K	-552.192766
Energy at 298.15K	-552.197180
HF Energy	-551.378266
Nuclear repulsion energy	203.078446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3122	1.99
2	A₁	3258	3093	1.12
3	A₁	1450	1377	6.26
4	A₁	1390	1320	1.20
5	A₁	1095	1040	2.92
6	A₁	1073	1019	3.82
7	A₁	874	830	20.55
8	A₁	617	585	0.01
9	A₂	907	861	0.00
10	A₂	678	644	0.00
11	A₂	578	548	0.00
12	B₁	865	822	0.01
13	B₁	731	694	126.37
14	B₁	464	441	1.53
15	B₂	3285	3119	0.14
16	B₂	3244	3080	2.64
17	B₂	1521	1444	0.01
18	B₂	1276	1212	10.59
19	B₂	1097	1042	4.13
20	B₂	895	850	0.65
21	B₂	772	733	0.31

Atom	y (Å)	z (Å)
S1	0.000	1.194
C2	1.232	-0.005
C3	-1.232	-0.005
C4	0.711	-1.273
C5	-0.711	-1.273
H6	2.268	0.289
H7	-2.268	0.289
H8	1.314	-2.168
H9	-1.314	-2.168

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7190	1.7190	2.5674	2.5674	2.4419	2.4419	3.6100	3.6100
C2	1.7190		2.4630	1.3701	2.3198	1.0773	3.5117	2.1646	3.3406
C3	1.7190	2.4630		2.3198	1.3701	3.5117	1.0773	3.3406	2.1646
C4	2.5674	1.3701	2.3198		1.4229	2.2048	3.3637	1.0795	2.2148
C5	2.5674	2.3198	1.3701	1.4229		3.3637	2.2048	2.2148	1.0795
H6	2.4419	1.0773	3.5117	2.2048	3.3637		4.5358	2.6355	4.3439
H7	2.4419	3.5117	1.0773	3.3637	2.2048	4.5358		4.3439	2.6355
H8	3.6100	2.1646	3.3406	1.0795	2.2148	2.6355	4.3439		2.6287
H9	3.6100	3.3406	2.1646	2.2148	1.0795	4.3439	2.6355	2.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.932	S1	C2	H6	119.920
S1	C3	C5	111.932	S1	C3	H7	119.920
C2	S1	C3	91.519	C2	C4	C5	112.308
C2	C4	H8	123.737	C3	C5	C4	112.308
C3	C5	H9	123.737	C4	C2	H6	128.148
C4	C5	H9	123.954	C5	C3	H7	128.148
C5	C4	H8	123.954

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)