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	hartrees
Energy at 0K	-2553.347009
Energy at 298.15K	-2553.349396
HF Energy	-2553.347009
Nuclear repulsion energy	306.395476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3196	1.45
2	A₁	3177	3133	7.84
3	A₁	1467	1446	16.45
4	A₁	1360	1341	1.72
5	A₁	1108	1092	2.50
6	A₁	1028	1014	3.37
7	A₁	735	725	19.27
8	A₁	455	448	0.56
9	A₂	945	932	0.00
10	A₂	714	705	0.00
11	A₂	565	557	0.00
12	B₁	909	896	3.37
13	B₁	734	724	152.18
14	B₁	390	384	1.61
15	B₂	3237	3192	0.82
16	B₂	3159	3116	5.60
17	B₂	1542	1521	0.10
18	B₂	1266	1248	22.26
19	B₂	1100	1085	1.63
20	B₂	830	819	0.65
21	B₂	578	570	0.22

Atom	y (Å)	z (Å)
Se1	0.000	0.930
C2	1.307	-0.459
C3	-1.307	-0.459
C4	0.720	-1.702
C5	-0.720	-1.702
H6	2.369	-0.225
H7	-2.369	-0.225
H8	1.308	-2.622
H9	-1.308	-2.622

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9078	1.9078	2.7295	2.7295	2.6359	2.6359	3.7860	3.7860
C2	1.9078		2.6143	1.3747	2.3782	1.0872	3.6835	2.1632	3.3941
C3	1.9078	2.6143		2.3782	1.3747	3.6835	1.0872	3.3941	2.1632
C4	2.7295	1.3747	2.3782		1.4405	2.2134	3.4240	1.0919	2.2274
C5	2.7295	2.3782	1.3747	1.4405		3.4240	2.2134	2.2274	1.0919
H6	2.6359	1.0872	3.6835	2.2134	3.4240		4.7378	2.6212	4.3893
H7	2.6359	3.6835	1.0872	3.4240	2.2134	4.7378		4.3893	2.6212
H8	3.7860	2.1632	3.3941	1.0919	2.2274	2.6212	4.3893		2.6164
H9	3.7860	3.3941	2.1632	2.2274	1.0919	4.3893	2.6212	2.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.478	Se1	C2	H6	120.835
Se1	C3	C5	111.478	Se1	C3	H7	120.835
C2	Se1	C3	86.498	C2	C4	C5	115.273
C2	C4	H8	122.149	C3	C5	C4	115.273
C3	C5	H9	122.149	C4	C2	H6	127.687
C4	C5	H9	122.578	C5	C3	H7	127.687
C5	C4	H8	122.578

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/6-31G

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	0.488
2	C	-0.539
3	C	-0.539
4	C	-0.031
5	C	-0.031
6	H	0.176
7	H	0.176
8	H	0.149
9	H	0.149

<r²>	147.057
(<r²>)^1/2	12.127

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)