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	hartrees
Energy at 0K	-2556.499560
Energy at 298.15K	-2556.501998
HF Energy	-2556.499560
Nuclear repulsion energy	311.346766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3244	1.36
2	A₁	3193	3193	5.81
3	A₁	1458	1458	16.97
4	A₁	1375	1375	3.61
5	A₁	1102	1102	2.37
6	A₁	1033	1033	2.35
7	A₁	768	768	19.80
8	A₁	461	461	0.06
9	A₂	938	938	0.00
10	A₂	697	697	0.00
11	A₂	558	558	0.00
12	B₁	902	902	0.06
13	B₁	715	715	126.21
14	B₁	405	405	2.14
15	B₂	3242	3242	0.19
16	B₂	3180	3180	3.30
17	B₂	1562	1562	0.77
18	B₂	1274	1274	19.04
19	B₂	1105	1105	1.05
20	B₂	840	840	1.14
21	B₂	627	627	0.89

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.288	-0.444
C3	-1.288	-0.444
C4	0.714	-1.675
C5	-0.714	-1.675
H6	2.339	-0.206
H7	-2.339	-0.206
H8	1.297	-2.586
H9	-1.297	-2.586

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8710	1.8710	2.6841	2.6841	2.5924	2.5924	3.7307	3.7307
C2	1.8710		2.5768	1.3580	2.3506	1.0768	3.6348	2.1414	3.3570
C3	1.8710	2.5768		2.3506	1.3580	3.6348	1.0768	3.3570	2.1414
C4	2.6841	1.3580	2.3506		1.4287	2.1897	3.3878	1.0811	2.2078
C5	2.6841	2.3506	1.3580	1.4287		3.3878	2.1897	2.2078	1.0811
H6	2.5924	1.0768	3.6348	2.1897	3.3878		4.6772	2.5973	4.3449
H7	2.5924	3.6348	1.0768	3.3878	2.1897	4.6772		4.3449	2.5973
H8	3.7307	2.1414	3.3570	1.0811	2.2078	2.5973	4.3449		2.5938
H9	3.7307	3.3570	2.1414	2.2078	1.0811	4.3449	2.5973	2.5938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.472	Se1	C2	H6	120.756
Se1	C3	C5	111.472	Se1	C3	H7	120.756
C2	Se1	C3	87.041	C2	C4	C5	115.008
C2	C4	H8	122.386	C3	C5	C4	115.008
C3	C5	H9	122.386	C4	C2	H6	127.772
C4	C5	H9	122.607	C5	C3	H7	127.772
C5	C4	H8	122.607

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/daug-cc-pVTZ

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	-0.112
2	C	-1.027
3	C	-1.027
4	C	-0.274
5	C	-0.274
6	H	0.945
7	H	0.945
8	H	0.413
9	H	0.413

<r²>	143.725
(<r²>)^1/2	11.989

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)