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	hartrees
Energy at 0K	-2527.197667
Energy at 298.15K	-2527.199857
HF Energy	-2527.197667
Nuclear repulsion energy	308.719141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3444	3146	0.23
2	A₁	3413	3118	14.16
3	A₁	1544	1411	16.01
4	A₁	1461	1335	0.19
5	A₁	1148	1048	1.72
6	A₁	1077	984	0.02
7	A₁	820	749	14.97
8	A₁	496	453	0.33
9	A₂	945	863	0.00
10	A₂	734	670	0.00
11	A₂	570	521	0.00
12	B₁	919	840	0.08
13	B₁	729	666	42.99
14	B₁	409	373	0.38
15	B₂	3436	3140	22.78
16	B₂	3400	3106	0.97
17	B₂	1649	1507	1.82
18	B₂	1320	1206	10.59
19	B₂	1153	1054	1.10
20	B₂	883	806	0.01
21	B₂	663	606	0.29

Atom	y (Å)	z (Å)
Se1	0.000	0.920
C2	1.291	-0.439
C3	-1.291	-0.439
C4	0.727	-1.696
C5	-0.727	-1.696
H6	2.364	-0.202
H7	-2.364	-0.202
H8	1.323	-2.623
H9	-1.323	-2.623

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8739	1.8739	2.7147	2.7147	2.6168	2.6168	3.7815	3.7815
C2	1.8739		2.5816	1.3781	2.3771	1.0989	3.6625	2.1842	3.4064
C3	1.8739	2.5816		2.3771	1.3781	3.6625	1.0989	3.4064	2.1842
C4	2.7147	1.3781	2.3771		1.4531	2.2163	3.4326	1.1022	2.2496
C5	2.7147	2.3771	1.3781	1.4531		3.4326	2.2163	2.2496	1.1022
H6	2.6168	1.0989	3.6625	2.2163	3.4326		4.7281	2.6345	4.4107
H7	2.6168	3.6625	1.0989	3.4326	2.2163	4.7281		4.4107	2.6345
H8	3.7815	2.1842	3.4064	1.1022	2.2496	2.6345	4.4107		2.6467
H9	3.7815	3.4064	2.1842	2.2496	1.1022	4.4107	2.6345	2.6467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.292	Se1	C2	H6	121.120
Se1	C3	C5	112.292	Se1	C3	H7	121.120
C2	Se1	C3	87.078	C2	C4	C5	114.169
C2	C4	H8	123.048	C3	C5	C4	114.169
C3	C5	H9	123.048	C4	C2	H6	126.588
C4	C5	H9	122.783	C5	C3	H7	126.588
C5	C4	H8	122.783

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/STO-3G

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	0.236
2	C	-0.192
3	C	-0.192
4	C	-0.105
5	C	-0.105
6	H	0.093
7	H	0.093
8	H	0.086
9	H	0.086

<r²>	144.100
(<r²>)^1/2	12.004

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)