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	hartrees
Energy at 0K	-34.283240
Energy at 298.15K	-34.285624
HF Energy	-34.283240
Nuclear repulsion energy	73.053374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3148	3.86
2	A₁	3180	3099	13.66
3	A₁	1458	1420	19.94
4	A₁	1354	1320	2.22
5	A₁	1109	1081	2.97
6	A₁	1017	991	3.22
7	A₁	734	716	21.50
8	A₁	446	434	0.52
9	A₂	952	928	0.00
10	A₂	692	674	0.00
11	A₂	542	528	0.00
12	B₁	901	878	0.88
13	B₁	715	696	174.40
14	B₁	387	377	1.32
15	B₂	3225	3143	6.82
16	B₂	3162	3082	7.56
17	B₂	1537	1498	0.57
18	B₂	1258	1226	30.56
19	B₂	1104	1076	0.92
20	B₂	832	810	1.14
21	B₂	584	569	0.50

Atom	y (Å)	z (Å)
Se1	0.000	0.937
C2	1.315	-0.465
C3	-1.315	-0.465
C4	0.728	-1.714
C5	-0.728	-1.714
H6	2.369	-0.219
H7	-2.369	-0.219
H8	1.311	-2.631
H9	-1.311	-2.631

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9217	1.9217	2.7486	2.7486	2.6362	2.6362	3.8011	3.8011
C2	1.9217		2.6294	1.3796	2.3943	1.0830	3.6923	2.1660	3.4042
C3	1.9217	2.6294		2.3943	1.3796	3.6923	1.0830	3.4042	2.1660
C4	2.7486	1.3796	2.3943		1.4564	2.2198	3.4394	1.0871	2.2365
C5	2.7486	2.3943	1.3796	1.4564		3.4394	2.2198	2.2365	1.0871
H6	2.6362	1.0830	3.6923	2.2198	3.4394		4.7388	2.6339	4.4008
H7	2.6362	3.6923	1.0830	3.4394	2.2198	4.7388		4.4008	2.6339
H8	3.8011	2.1660	3.4042	1.0871	2.2365	2.6339	4.4008		2.6229
H9	3.8011	3.4042	2.1660	2.2365	1.0871	4.4008	2.6339	2.6229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.674	Se1	C2	H6	120.034
Se1	C3	C5	111.674	Se1	C3	H7	120.034
C2	Se1	C3	86.333	C2	C4	C5	115.159
C2	C4	H8	122.393	C3	C5	C4	115.159
C3	C5	H9	122.393	C4	C2	H6	128.292
C4	C5	H9	122.448	C5	C3	H7	128.292
C5	C4	H8	122.448

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/CEP-121G

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	0.337
2	C	-0.505
3	C	-0.505
4	C	-0.014
5	C	-0.014
6	H	0.181
7	H	0.181
8	H	0.169
9	H	0.169

<r²>	100.318
(<r²>)^1/2	10.016

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)