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	hartrees
Energy at 0K	-2555.905163
Energy at 298.15K	-2555.907623
HF Energy	-2555.604111
Nuclear repulsion energy	312.074672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3268	1.72
2	A₁	3223	3223	4.77
3	A₁	1457	1457	14.39
4	A₁	1380	1380	3.45
5	A₁	1106	1106	2.78
6	A₁	1043	1043	2.82
7	A₁	781	781	19.50
8	A₁	465	465	0.01
9	A₂	927	927	0.00
10	A₂	690	690	0.00
11	A₂	557	557	0.00
12	B₁	892	892	0.07
13	B₁	716	716	126.79
14	B₁	408	408	2.11
15	B₂	3266	3266	0.11
16	B₂	3209	3209	3.32
17	B₂	1552	1552	0.26
18	B₂	1278	1278	19.32
19	B₂	1107	1107	1.19
20	B₂	841	841	1.06
21	B₂	641	641	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.285	-0.437
C3	-1.285	-0.437
C4	0.713	-1.674
C5	-0.713	-1.674
H6	2.335	-0.200
H7	-2.335	-0.200
H8	1.298	-2.582
H9	-1.298	-2.582

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8615	1.8615	2.6798	2.6798	2.5849	2.5849	3.7244	3.7244
C2	1.8615		2.5709	1.3631	2.3500	1.0762	3.6283	2.1445	3.3576
C3	1.8615	2.5709		2.3500	1.3631	3.6283	1.0762	3.3576	2.1445
C4	2.6798	1.3631	2.3500		1.4253	2.1925	3.3857	1.0800	2.2061
C5	2.6798	2.3500	1.3631	1.4253		3.3857	2.1925	2.2061	1.0800
H6	2.5849	1.0762	3.6283	2.1925	3.3857		4.6701	2.5982	4.3445
H7	2.5849	3.6283	1.0762	3.3857	2.1925	4.6701		4.3445	2.5982
H8	3.7244	2.1445	3.3576	1.0800	2.2061	2.5982	4.3445		2.5962
H9	3.7244	3.3576	2.1445	2.2061	1.0800	4.3445	2.5982	2.5962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.479	Se1	C2	H6	120.908
Se1	C3	C5	111.479	Se1	C3	H7	120.908
C2	Se1	C3	87.346	C2	C4	C5	114.848
C2	C4	H8	122.328	C3	C5	C4	114.848
C3	C5	H9	122.328	C4	C2	H6	127.613
C4	C5	H9	122.824	C5	C3	H7	127.613
C5	C4	H8	122.824

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/Def2TZVPP

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	0.217
2	C	-0.184
3	C	-0.184
4	C	-0.148
5	C	-0.148
6	H	0.111
7	H	0.111
8	H	0.112
9	H	0.112

<r²>	143.189
(<r²>)^1/2	11.966

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)