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	hartrees
Energy at 0K	-2527.431062
Energy at 298.15K	-2527.433436
HF Energy	-2527.431062
Nuclear repulsion energy	311.144189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3559	3140	0.40
2	A₁	3529	3113	20.79
3	A₁	1621	1430	20.84
4	A₁	1516	1337	0.55
5	A₁	1187	1047	1.84
6	A₁	1111	980	0.04
7	A₁	849	749	18.93
8	A₁	515	454	0.60
9	A₂	1010	891	0.00
10	A₂	788	695	0.00
11	A₂	596	526	0.00
12	B₁	989	872	0.20
13	B₁	769	678	40.51
14	B₁	425	374	0.17
15	B₂	3552	3133	29.19
16	B₂	3516	3101	2.24
17	B₂	1738	1533	1.96
18	B₂	1371	1210	10.90
19	B₂	1195	1054	0.79
20	B₂	915	807	0.02
21	B₂	693	611	0.56

Atom	y (Å)	z (Å)
Se1	0.000	0.913
C2	1.281	-0.438
C3	-1.281	-0.438
C4	0.724	-1.680
C5	-0.724	-1.680
H6	2.347	-0.206
H7	-2.347	-0.206
H8	1.313	-2.601
H9	-1.313	-2.601

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8610	1.8610	2.6917	2.6917	2.5997	2.5997	3.7512	3.7512
C2	1.8610		2.5618	1.3615	2.3586	1.0907	3.6350	2.1639	3.3781
C3	1.8610	2.5618		2.3586	1.3615	3.6350	1.0907	3.3781	2.1639
C4	2.6917	1.3615	2.3586		1.4479	2.1922	3.4061	1.0937	2.2359
C5	2.6917	2.3586	1.3615	1.4479		3.4061	2.1922	2.2359	1.0937
H6	2.5997	1.0907	3.6350	2.1922	3.4061		4.6935	2.6085	4.3741
H7	2.5997	3.6350	1.0907	3.4061	2.1922	4.6935		4.3741	2.6085
H8	3.7512	2.1639	3.3781	1.0937	2.2359	2.6085	4.3741		2.6267
H9	3.7512	3.3781	2.1639	2.2359	1.0937	4.3741	2.6085	2.6267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.361	Se1	C2	H6	121.242
Se1	C3	C5	112.361	Se1	C3	H7	121.242
C2	Se1	C3	86.985	C2	C4	C5	114.146
C2	C4	H8	123.244	C3	C5	C4	114.146
C3	C5	H9	123.244	C4	C2	H6	126.397
C4	C5	H9	122.610	C5	C3	H7	126.397
C5	C4	H8	122.610

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/STO-3G

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	0.228
2	C	-0.193
3	C	-0.193
4	C	-0.103
5	C	-0.103
6	H	0.095
7	H	0.095
8	H	0.086
9	H	0.086

<r²>	142.226
(<r²>)^1/2	11.926

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)