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	hartrees
Energy at 0K	-2556.356519
Energy at 298.15K	-2556.359034
HF Energy	-2556.356519
Nuclear repulsion energy	311.640486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3269	2.04
2	A₁	3232	3232	4.74
3	A₁	1491	1491	23.04
4	A₁	1387	1387	1.80
5	A₁	1099	1099	2.96
6	A₁	1043	1043	2.06
7	A₁	786	786	23.23
8	A₁	469	469	0.05
9	A₂	958	958	0.00
10	A₂	703	703	0.00
11	A₂	566	566	0.00
12	B₁	915	915	0.19
13	B₁	718	718	133.76
14	B₁	405	405	1.52
15	B₂	3266	3266	0.39
16	B₂	3219	3219	3.66
17	B₂	1588	1588	0.96
18	B₂	1269	1269	17.72
19	B₂	1105	1105	1.39
20	B₂	844	844	1.39
21	B₂	649	649	0.83

Atom	y (Å)	z (Å)
Se1	0.000	0.910
C2	1.285	-0.437
C3	-1.285	-0.437
C4	0.717	-1.676
C5	-0.717	-1.676
H6	2.345	-0.198
H7	-2.345	-0.198
H8	1.307	-2.590
H9	-1.307	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8615	1.8615	2.6828	2.6828	2.5934	2.5934	3.7360	3.7360
C2	1.8615		2.5709	1.3631	2.3547	1.0858	3.6380	2.1536	3.3704
C3	1.8615	2.5709		2.3547	1.3631	3.6380	1.0858	3.3704	2.1536
C4	2.6828	1.3631	2.3547		1.4339	2.1981	3.3994	1.0886	2.2213
C5	2.6828	2.3547	1.3631	1.4339		3.3994	2.1981	2.2213	1.0886
H6	2.5934	1.0858	3.6380	2.1981	3.3994		4.6896	2.6070	4.3656
H7	2.5934	3.6380	1.0858	3.3994	2.1981	4.6896		4.3656	2.6070
H8	3.7360	2.1536	3.3704	1.0886	2.2213	2.6070	4.3656		2.6147
H9	3.7360	3.3704	2.1536	2.2213	1.0886	4.3656	2.6070	2.6147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.676	Se1	C2	H6	120.998
Se1	C3	C5	111.676	Se1	C3	H7	120.998
C2	Se1	C3	87.349	C2	C4	C5	114.649
C2	C4	H8	122.508	C3	C5	C4	114.649
C3	C5	H9	122.508	C4	C2	H6	127.326
C4	C5	H9	122.842	C5	C3	H7	127.326
C5	C4	H8	122.842

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: wB97X-D/daug-cc-pVDZ

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	0.194
2	C	-0.374
3	C	-0.374
4	C	1.834
5	C	1.834
6	H	-0.676
7	H	-0.676
8	H	-0.882
9	H	-0.882

<r²>	143.406
(<r²>)^1/2	11.975

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)