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	hartrees
Energy at 0K	-2556.445020
Energy at 298.15K	-2556.447452
HF Energy	-2556.445020
Nuclear repulsion energy	310.624197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3130	1.55
2	A₁	3199	3082	5.60
3	A₁	1463	1409	18.77
4	A₁	1377	1326	2.91
5	A₁	1110	1069	3.19
6	A₁	1034	996	2.59
7	A₁	763	735	22.63
8	A₁	459	442	0.18
9	A₂	926	893	0.00
10	A₂	691	666	0.00
11	A₂	553	532	0.00
12	B₁	892	859	0.00
13	B₁	710	684	136.49
14	B₁	402	387	2.37
15	B₂	3247	3128	0.21
16	B₂	3186	3069	3.73
17	B₂	1566	1509	0.57
18	B₂	1274	1228	22.97
19	B₂	1111	1070	1.58
20	B₂	841	811	1.26
21	B₂	617	594	0.81

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.290	-0.448
C3	-1.290	-0.448
C4	0.715	-1.679
C5	-0.715	-1.679
H6	2.342	-0.210
H7	-2.342	-0.210
H8	1.297	-2.591
H9	-1.297	-2.591

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8773	1.8773	2.6908	2.6908	2.5985	2.5985	3.7389	3.7389
C2	1.8773		2.5807	1.3582	2.3529	1.0783	3.6402	2.1430	3.3599
C3	1.8773	2.5807		2.3529	1.3582	3.6402	1.0783	3.3599	2.1430
C4	2.6908	1.3582	2.3529		1.4304	2.1916	3.3916	1.0825	2.2099
C5	2.6908	2.3529	1.3582	1.4304		3.3916	2.1916	2.2099	1.0825
H6	2.5985	1.0783	3.6402	2.1916	3.3916		4.6841	2.6001	4.3491
H7	2.5985	3.6402	1.0783	3.3916	2.1916	4.6841		4.3491	2.6001
H8	3.7389	2.1430	3.3599	1.0825	2.2099	2.6001	4.3491		2.5949
H9	3.7389	3.3599	2.1430	2.2099	1.0825	4.3491	2.6001	2.5949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.528	Se1	C2	H6	120.668
Se1	C3	C5	111.528	Se1	C3	H7	120.668
C2	Se1	C3	86.839	C2	C4	C5	115.052
C2	C4	H8	122.409	C3	C5	C4	115.052
C3	C5	H9	122.409	C4	C2	H6	127.803
C4	C5	H9	122.538	C5	C3	H7	127.803
C5	C4	H8	122.538

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYPultrafine/TZVP

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	0.138
2	C	-0.204
3	C	-0.204
4	C	-0.156
5	C	-0.156
6	H	0.164
7	H	0.164
8	H	0.127
9	H	0.127

<r²>	144.194
(<r²>)^1/2	12.008

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)