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	hartrees
Energy at 0K	-2544.404353
Energy at 298.15K	-2544.406850
HF Energy	-2544.404353
Nuclear repulsion energy	309.455688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3145	2.98
2	A₁	3227	3104	4.08
3	A₁	1450	1395	16.31
4	A₁	1396	1343	1.66
5	A₁	1145	1102	3.49
6	A₁	1030	991	1.77
7	A₁	780	751	20.90
8	A₁	473	455	0.10
9	A₂	956	920	0.00
10	A₂	711	684	0.00
11	A₂	567	546	0.00
12	B₁	919	884	0.05
13	B₁	725	697	137.88
14	B₁	408	392	2.58
15	B₂	3266	3142	1.26
16	B₂	3212	3090	3.70
17	B₂	1565	1505	0.06
18	B₂	1312	1262	22.74
19	B₂	1137	1093	1.27
20	B₂	867	834	0.98
21	B₂	637	612	0.55

Atom	y (Å)	z (Å)
Se1	0.000	0.919
C2	1.296	-0.449
C3	-1.296	-0.449
C4	0.719	-1.686
C5	-0.719	-1.686
H6	2.349	-0.213
H7	-2.349	-0.213
H8	1.299	-2.600
H9	-1.299	-2.600

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8837	1.8837	2.7020	2.7020	2.6072	2.6072	3.7509	3.7509
C2	1.8837		2.5912	1.3646	2.3645	1.0793	3.6520	2.1514	3.3705
C3	1.8837	2.5912		2.3645	1.3646	3.6520	1.0793	3.3705	2.1514
C4	2.7020	1.3646	2.3645		1.4390	2.1963	3.4034	1.0826	2.2160
C5	2.7020	2.3645	1.3646	1.4390		3.4034	2.1963	2.2160	1.0826
H6	2.6072	1.0793	3.6520	2.1963	3.4034		4.6976	2.6077	4.3595
H7	2.6072	3.6520	1.0793	3.4034	2.1963	4.6976		4.3595	2.6077
H8	3.7509	2.1514	3.3705	1.0826	2.2160	2.6077	4.3595		2.5981
H9	3.7509	3.3705	2.1514	2.2160	1.0826	4.3595	2.6077	2.5981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.573	Se1	C2	H6	120.838
Se1	C3	C5	111.573	Se1	C3	H7	120.838
C2	Se1	C3	86.909	C2	C4	C5	114.972
C2	C4	H8	122.659	C3	C5	C4	114.972
C3	C5	H9	122.659	C4	C2	H6	127.589
C4	C5	H9	122.369	C5	C3	H7	127.589
C5	C4	H8	122.369

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/3-21G*

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	0.227
2	C	-0.308
3	C	-0.308
4	C	-0.204
5	C	-0.204
6	H	0.206
7	H	0.206
8	H	0.192
9	H	0.192

<r²>	144.568
(<r²>)^1/2	12.024

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)