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	hartrees
Energy at 0K	-2556.614416
Energy at 298.15K	-2556.616870
HF Energy	-2556.614416
Nuclear repulsion energy	313.144587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3136	2.14
2	A₁	3226	3092	10.56
3	A₁	1502	1439	19.53
4	A₁	1396	1338	1.57
5	A₁	1108	1062	3.48
6	A₁	1053	1009	2.82
7	A₁	786	753	22.05
8	A₁	468	448	0.02
9	A₂	920	882	0.00
10	A₂	687	659	0.00
11	A₂	553	530	0.00
12	B₁	884	848	0.01
13	B₁	712	683	141.52
14	B₁	404	388	2.73
15	B₂	3269	3134	2.81
16	B₂	3211	3078	5.34
17	B₂	1598	1532	0.17
18	B₂	1278	1225	20.38
19	B₂	1112	1066	1.63
20	B₂	838	804	1.27
21	B₂	653	626	0.97

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.280	-0.436
C3	-1.280	-0.436
C4	0.712	-1.667
C5	-0.712	-1.667
H6	2.331	-0.196
H7	-2.331	-0.196
H8	1.299	-2.577
H9	-1.299	-2.577

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8543	1.8543	2.6694	2.6694	2.5784	2.5784	3.7165	3.7165
C2	1.8543		2.5600	1.3558	2.3417	1.0784	3.6193	2.1405	3.3515
C3	1.8543	2.5600		2.3417	1.3558	3.6193	1.0784	3.3515	2.1405
C4	2.6694	1.3558	2.3417		1.4240	2.1880	3.3803	1.0824	2.2070
C5	2.6694	2.3417	1.3558	1.4240		3.3803	2.1880	2.2070	1.0824
H6	2.5784	1.0784	3.6193	2.1880	3.3803		4.6626	2.5949	4.3413
H7	2.5784	3.6193	1.0784	3.3803	2.1880	4.6626		4.3413	2.5949
H8	3.7165	2.1405	3.3515	1.0824	2.2070	2.5949	4.3413		2.5979
H9	3.7165	3.3515	2.1405	2.2070	1.0824	4.3413	2.5949	2.5979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.577	Se1	C2	H6	120.779
Se1	C3	C5	111.577	Se1	C3	H7	120.779
C2	Se1	C3	87.307	C2	C4	C5	114.769
C2	C4	H8	122.390	C3	C5	C4	114.769
C3	C5	H9	122.390	C4	C2	H6	127.644
C4	C5	H9	122.841	C5	C3	H7	127.644
C5	C4	H8	122.841

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B1B95/6-311G*

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	0.224
2	C	-0.355
3	C	-0.355
4	C	-0.208
5	C	-0.208
6	H	0.240
7	H	0.240
8	H	0.211
9	H	0.211

<r²>	141.907
(<r²>)^1/2	11.912

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)