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	hartrees
Energy at 0K	-2555.771583
Energy at 298.15K	-2555.774057
HF Energy	-2555.535617
Nuclear repulsion energy	310.007595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	1096	1096	1.08
2	?_a	1094	1094	2.23
3	A₁	3268	3268	1.87
4	A₁	3228	3228	4.33
5	A₁	1460	1460	14.98
6	A₁	1370	1370	3.83
7	A₁	1039	1039	2.88
8	A₁	461	461	0.03
9	A₂	936	936	0.00
10	A₂	708	708	0.00
11	A₂	564	564	0.00
12	B₁	716	716	129.65
13	B₁	402	402	2.05
14	B₂	3265	3265	0.17
15	B₂	3215	3215	3.22
16	B₂	1543	1543	0.83
17	B₂	1264	1264	18.75
18	B₂	895	895	0.00
19	B₂	835	835	1.03
20	B₂	772	772	19.74
21	B₂	633	633	0.83

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.293	-0.439
C3	-1.293	-0.439
C4	0.717	-1.687
C5	-0.717	-1.687
H6	2.351	-0.197
H7	-2.351	-0.197
H8	1.309	-2.601
H9	-1.309	-2.601

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8723	1.8723	2.6991	2.6991	2.6009	2.6009	3.7516	3.7516
C2	1.8723		2.5854	1.3740	2.3654	1.0858	3.6519	2.1614	3.3825
C3	1.8723	2.5854		2.3654	1.3740	3.6519	1.0858	3.3825	2.1614
C4	2.6991	1.3740	2.3654		1.4340	2.2114	3.4108	1.0889	2.2228
C5	2.6991	2.3654	1.3740	1.4340		3.4108	2.2114	2.2228	1.0889
H6	2.6009	1.0858	3.6519	2.2114	3.4108		4.7022	2.6197	4.3791
H7	2.6009	3.6519	1.0858	3.4108	2.2114	4.7022		4.3791	2.6197
H8	3.7516	2.1614	3.3825	1.0889	2.2228	2.6197	4.3791		2.6187
H9	3.7516	3.3825	2.1614	2.2228	1.0889	4.3791	2.6197	2.6187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.567	Se1	C2	H6	120.765
Se1	C3	C5	111.567	Se1	C3	H7	120.765
C2	Se1	C3	87.326	C2	C4	C5	114.770
C2	C4	H8	122.274	C3	C5	C4	114.770
C3	C5	H9	122.274	C4	C2	H6	127.668
C4	C5	H9	122.956	C5	C3	H7	127.668
C5	C4	H8	122.956

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/daug-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	Se	0.199
2	C	-1.367
3	C	-1.367
4	C	2.885
5	C	2.885
6	H	-0.597
7	H	-0.597
8	H	-1.021
9	H	-1.021

<r²>	145.084
(<r²>)^1/2	12.045

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)