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	hartrees
Energy at 0K	-2555.877056
Energy at 298.15K	-2555.879503
HF Energy	-2555.877056
Nuclear repulsion energy	312.270228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3133	2.06
2	A₁	3219	3089	9.75
3	A₁	1493	1433	19.01
4	A₁	1390	1334	1.47
5	A₁	1107	1062	3.60
6	A₁	1049	1007	3.15
7	A₁	784	753	22.21
8	A₁	468	449	0.04
9	A₂	917	880	0.00
10	A₂	684	657	0.00
11	A₂	555	533	0.00
12	B₁	880	844	0.00
13	B₁	710	681	146.75
14	B₁	406	390	2.80
15	B₂	3263	3131	2.22
16	B₂	3205	3075	4.93
17	B₂	1588	1524	0.14
18	B₂	1276	1224	21.06
19	B₂	1110	1066	1.94
20	B₂	842	808	1.20
21	B₂	646	620	1.08

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.284	-0.438
C3	-1.284	-0.438
C4	0.713	-1.671
C5	-0.713	-1.671
H6	2.338	-0.197
H7	-2.338	-0.197
H8	1.301	-2.583
H9	-1.301	-2.583

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8605	1.8605	2.6763	2.6763	2.5857	2.5857	3.7259	3.7259
C2	1.8605		2.5683	1.3589	2.3475	1.0808	3.6299	2.1454	3.3590
C3	1.8605	2.5683		2.3475	1.3589	3.6299	1.0808	3.3590	2.1454
C4	2.6763	1.3589	2.3475		1.4267	2.1937	3.3886	1.0848	2.2108
C5	2.6763	2.3475	1.3589	1.4267		3.3886	2.1937	2.2108	1.0848
H6	2.5857	1.0808	3.6299	2.1937	3.3886		4.6754	2.6022	4.3511
H7	2.5857	3.6299	1.0808	3.3886	2.1937	4.6754		4.3511	2.6022
H8	3.7259	2.1454	3.3590	1.0848	2.2108	2.6022	4.3511		2.6010
H9	3.7259	3.3590	2.1454	2.2108	1.0848	4.3511	2.6022	2.6010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.514	Se1	C2	H6	120.751
Se1	C3	C5	111.514	Se1	C3	H7	120.751
C2	Se1	C3	87.297	C2	C4	C5	114.838
C2	C4	H8	122.392	C3	C5	C4	114.838
C3	C5	H9	122.392	C4	C2	H6	127.735
C4	C5	H9	122.770	C5	C3	H7	127.735
C5	C4	H8	122.770

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/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	0.229
2	C	-0.359
3	C	-0.359
4	C	-0.212
5	C	-0.212
6	H	0.243
7	H	0.243
8	H	0.213
9	H	0.213

<r²>	142.627
(<r²>)^1/2	11.943

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)