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	hartrees
Energy at 0K	-2556.397165
Energy at 298.15K	-2556.399590
HF Energy	-2556.397165
Nuclear repulsion energy	310.519569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3136	1.89
2	A₁	3193	3087	7.81
3	A₁	1464	1415	18.42
4	A₁	1373	1328	2.28
5	A₁	1103	1067	2.90
6	A₁	1033	998	2.40
7	A₁	764	739	21.46
8	A₁	459	444	0.16
9	A₂	924	893	0.00
10	A₂	686	663	0.00
11	A₂	552	534	0.00
12	B₁	886	856	0.01
13	B₁	707	684	131.50
14	B₁	401	387	2.37
15	B₂	3241	3133	1.09
16	B₂	3179	3073	4.61
17	B₂	1566	1514	0.20
18	B₂	1268	1226	22.15
19	B₂	1105	1068	1.19
20	B₂	839	811	1.15
21	B₂	621	600	0.77

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.291	-0.447
C3	-1.291	-0.447
C4	0.716	-1.679
C5	-0.716	-1.679
H6	2.343	-0.205
H7	-2.343	-0.205
H8	1.300	-2.592
H9	-1.300	-2.592

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8770	1.8770	2.6915	2.6915	2.5973	2.5973	3.7404	3.7404
C2	1.8770		2.5828	1.3600	2.3557	1.0791	3.6425	2.1452	3.3640
C3	1.8770	2.5828		2.3557	1.3600	3.6425	1.0791	3.3640	2.1452
C4	2.6915	1.3600	2.3557		1.4324	2.1953	3.3959	1.0834	2.2131
C5	2.6915	2.3557	1.3600	1.4324		3.3959	2.1953	2.2131	1.0834
H6	2.5973	1.0791	3.6425	2.1953	3.3959		4.6862	2.6047	4.3552
H7	2.5973	3.6425	1.0791	3.3959	2.1953	4.6862		4.3552	2.6047
H8	3.7404	2.1452	3.3640	1.0834	2.2131	2.6047	4.3552		2.5998
H9	3.7404	3.3640	2.1452	2.2131	1.0834	4.3552	2.6047	2.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.508	Se1	C2	H6	120.540
Se1	C3	C5	111.508	Se1	C3	H7	120.540
C2	Se1	C3	86.947	C2	C4	C5	115.019
C2	C4	H8	122.383	C3	C5	C4	115.019
C3	C5	H9	122.383	C4	C2	H6	127.953
C4	C5	H9	122.598	C5	C3	H7	127.953
C5	C4	H8	122.598

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/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	0.184
2	C	-0.224
3	C	-0.224
4	C	-0.101
5	C	-0.101
6	H	0.130
7	H	0.130
8	H	0.102
9	H	0.102

<r²>	144.075
(<r²>)^1/2	12.003

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)