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	hartrees
Energy at 0K	-2555.754218
Energy at 298.15K	-2555.756610
HF Energy	-2555.531006
Nuclear repulsion energy	310.752355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3262	2.55
2	A₁	3220	3220	10.08
3	A₁	1466	1466	16.56
4	A₁	1385	1385	2.55
5	A₁	1113	1113	3.81
6	A₁	1044	1044	2.76
7	A₁	773	773	21.45
8	A₁	462	462	0.09
9	A₂	883	883	0.00
10	A₂	673	673	0.00
11	A₂	541	541	0.00
12	B₁	861	861	0.05
13	B₁	704	704	142.54
14	B₁	399	399	2.86
15	B₂	3260	3260	2.84
16	B₂	3206	3206	5.11
17	B₂	1562	1562	0.02
18	B₂	1280	1280	22.20
19	B₂	1114	1114	1.50
20	B₂	843	843	0.93
21	B₂	631	631	0.75

Atom	y (Å)	z (Å)
Se1	0.000	0.914
C2	1.290	-0.442
C3	-1.290	-0.442
C4	0.715	-1.681
C5	-0.715	-1.681
H6	2.343	-0.203
H7	-2.343	-0.203
H8	1.302	-2.592
H9	-1.302	-2.592

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8718	1.8718	2.6910	2.6910	2.5961	2.5961	3.7393	3.7393
C2	1.8718		2.5806	1.3652	2.3569	1.0799	3.6415	2.1492	3.3674
C3	1.8718	2.5806		2.3569	1.3652	3.6415	1.0799	3.3674	2.1492
C4	2.6910	1.3652	2.3569		1.4304	2.1984	3.3966	1.0837	2.2135
C5	2.6910	2.3569	1.3652	1.4304		3.3966	2.1984	2.2135	1.0837
H6	2.5961	1.0799	3.6415	2.1984	3.3966		4.6868	2.6052	4.3581
H7	2.5961	3.6415	1.0799	3.3966	2.1984	4.6868		4.3581	2.6052
H8	3.7393	2.1492	3.3674	1.0837	2.2135	2.6052	4.3581		2.6044
H9	3.7393	3.3674	2.1492	2.2135	1.0837	4.3581	2.6052	2.6044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.511	Se1	C2	H6	120.795
Se1	C3	C5	111.511	Se1	C3	H7	120.795
C2	Se1	C3	87.153	C2	C4	C5	114.912
C2	C4	H8	122.292	C3	C5	C4	114.912
C3	C5	H9	122.292	C4	C2	H6	127.694
C4	C5	H9	122.795	C5	C3	H7	127.694
C5	C4	H8	122.795

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/6-311G*

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	0.222
2	C	-0.348
3	C	-0.348
4	C	-0.205
5	C	-0.205
6	H	0.235
7	H	0.235
8	H	0.208
9	H	0.208

<r²>	144.032
(<r²>)^1/2	12.001

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)