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	hartrees
Energy at 0K	-2554.306436
Energy at 298.15K	-2554.308899
HF Energy	-2553.590691
Nuclear repulsion energy	309.786209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3280	3.02
2	A₁	3245	3245	4.74
3	A₁	1506	1506	21.20
4	A₁	1396	1396	0.53
5	A₁	1101	1101	3.12
6	A₁	1040	1040	1.09
7	A₁	779	779	21.00
8	A₁	465	465	0.10
9	A₂	921	921	0.00
10	A₂	709	709	0.00
11	A₂	543	543	0.00
12	B₁	904	904	0.28
13	B₁	723	723	109.28
14	B₁	398	398	1.85
15	B₂	3277	3277	1.23
16	B₂	3231	3231	3.95
17	B₂	1599	1599	0.30
18	B₂	1278	1278	17.44
19	B₂	1108	1108	0.73
20	B₂	835	835	1.20
21	B₂	648	648	0.47

Atom	y (Å)	z (Å)
Se1	0.000	0.916
C2	1.290	-0.439
C3	-1.290	-0.439
C4	0.723	-1.688
C5	-0.723	-1.688
H6	2.356	-0.204
H7	-2.356	-0.204
H8	1.317	-2.606
H9	-1.317	-2.606

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8707	1.8707	2.7023	2.7023	2.6084	2.6084	3.7602	3.7602
C2	1.8707		2.5802	1.3718	2.3693	1.0913	3.6535	2.1674	3.3906
C3	1.8707	2.5802		2.3693	1.3718	3.6535	1.0913	3.3906	2.1674
C4	2.7023	1.3718	2.3693		1.4463	2.2064	3.4179	1.0937	2.2376
C5	2.7023	2.3693	1.3718	1.4463		3.4179	2.2064	2.2376	1.0937
H6	2.6084	1.0913	3.6535	2.2064	3.4179		4.7116	2.6170	4.3890
H7	2.6084	3.6535	1.0913	3.4179	2.2064	4.7116		4.3890	2.6170
H8	3.7602	2.1674	3.3906	1.0937	2.2376	2.6170	4.3890		2.6348
H9	3.7602	3.3906	2.1674	2.2376	1.0937	4.3890	2.6170	2.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.984	Se1	C2	H6	121.170
Se1	C3	C5	111.984	Se1	C3	H7	121.170
C2	Se1	C3	87.205	C2	C4	C5	114.414
C2	C4	H8	122.674	C3	C5	C4	114.414
C3	C5	H9	122.674	C4	C2	H6	126.846
C4	C5	H9	122.912	C5	C3	H7	126.846
C5	C4	H8	122.912

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: CCSD=FULL/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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All results from a given calculation for C4H4Se (selenophene)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)