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	hartrees
Energy at 0K	-2555.988324
Energy at 298.15K	-2555.990804
HF Energy	-2555.988324
Nuclear repulsion energy	313.126638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3262	1.35
2	A₁	3214	3214	4.11
3	A₁	1481	1481	17.89
4	A₁	1382	1382	2.18
5	A₁	1097	1097	2.43
6	A₁	1046	1046	2.94
7	A₁	788	788	20.16
8	A₁	468	468	0.00
9	A₂	942	942	0.00
10	A₂	700	700	0.00
11	A₂	562	562	0.00
12	B₁	904	904	0.03
13	B₁	719	719	129.49
14	B₁	410	410	2.22
15	B₂	3260	3260	0.00
16	B₂	3200	3200	2.87
17	B₂	1576	1576	0.58
18	B₂	1272	1272	17.66
19	B₂	1102	1102	1.42
20	B₂	840	840	1.15
21	B₂	652	652	1.07

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.282	-0.435
C3	-1.282	-0.435
C4	0.712	-1.667
C5	-0.712	-1.667
H6	2.333	-0.196
H7	-2.333	-0.196
H8	1.298	-2.576
H9	-1.298	-2.576

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8544	1.8544	2.6682	2.6682	2.5798	2.5798	3.7153	3.7153
C2	1.8544		2.5636	1.3571	2.3431	1.0783	3.6229	2.1412	3.3525
C3	1.8544	2.5636		2.3431	1.3571	3.6229	1.0783	3.3525	2.1412
C4	2.6682	1.3571	2.3431		1.4231	2.1893	3.3814	1.0823	2.2058
C5	2.6682	2.3431	1.3571	1.4231		3.3814	2.1893	2.2058	1.0823
H6	2.5798	1.0783	3.6229	2.1893	3.3814		4.6663	2.5960	4.3419
H7	2.5798	3.6229	1.0783	3.3814	2.1893	4.6663		4.3419	2.5960
H8	3.7153	2.1412	3.3525	1.0823	2.2058	2.5960	4.3419		2.5958
H9	3.7153	3.3525	2.1412	2.2058	1.0823	4.3419	2.5960	2.5958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.427	Se1	C2	H6	120.897
Se1	C3	C5	111.427	Se1	C3	H7	120.897
C2	Se1	C3	87.454	C2	C4	C5	114.847
C2	C4	H8	122.350	C3	C5	C4	114.847
C3	C5	H9	122.350	C4	C2	H6	127.677
C4	C5	H9	122.803	C5	C3	H7	127.677
C5	C4	H8	122.803

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/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	-0.109
2	C	-1.070
3	C	-1.070
4	C	-0.292
5	C	-0.292
6	H	0.925
7	H	0.925
8	H	0.492
9	H	0.492

<r²>	142.211
(<r²>)^1/2	11.925

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)