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	hartrees
Energy at 0K	-2544.626147
Energy at 298.15K	-2544.628711
HF Energy	-2544.626147
Nuclear repulsion energy	311.849554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3156	2.94
2	A₁	3259	3118	2.09
3	A₁	1475	1411	18.41
4	A₁	1406	1345	0.68
5	A₁	1146	1096	3.88
6	A₁	1047	1002	2.14
7	A₁	799	765	22.69
8	A₁	481	460	0.01
9	A₂	967	925	0.00
10	A₂	724	692	0.00
11	A₂	571	547	0.00
12	B₁	931	891	0.14
13	B₁	734	702	154.84
14	B₁	413	395	2.75
15	B₂	3294	3152	0.28
16	B₂	3244	3103	3.10
17	B₂	1584	1515	0.08
18	B₂	1315	1258	21.85
19	B₂	1140	1090	1.90
20	B₂	866	829	1.00
21	B₂	665	636	0.69

Atom	y (Å)	z (Å)
Se1	0.000	0.910
C2	1.285	-0.439
C3	-1.285	-0.439
C4	0.716	-1.675
C5	-0.716	-1.675
H6	2.337	-0.202
H7	-2.337	-0.202
H8	1.297	-2.585
H9	-1.297	-2.585

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8630	1.8630	2.6820	2.6820	2.5876	2.5876	3.7281	3.7281
C2	1.8630		2.5706	1.3610	2.3521	1.0775	3.6296	2.1465	3.3583
C3	1.8630	2.5706		2.3521	1.3610	3.6296	1.0775	3.3583	2.1465
C4	2.6820	1.3610	2.3521		1.4316	2.1899	3.3891	1.0803	2.2095
C5	2.6820	2.3521	1.3610	1.4316		3.3891	2.1899	2.2095	1.0803
H6	2.5876	1.0775	3.6296	2.1899	3.3891		4.6730	2.5998	4.3457
H7	2.5876	3.6296	1.0775	3.3891	2.1899	4.6730		4.3457	2.5998
H8	3.7281	2.1465	3.3583	1.0803	2.2095	2.5998	4.3457		2.5949
H9	3.7281	3.3583	2.1465	2.2095	1.0803	4.3457	2.5998	2.5949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.639	Se1	C2	H6	120.938
Se1	C3	C5	111.639	Se1	C3	H7	120.938
C2	Se1	C3	87.250	C2	C4	C5	114.736
C2	C4	H8	122.688	C3	C5	C4	114.736
C3	C5	H9	122.688	C4	C2	H6	127.423
C4	C5	H9	122.576	C5	C3	H7	127.423
C5	C4	H8	122.576

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B1B95/3-21G

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	0.244
2	C	-0.344
3	C	-0.344
4	C	-0.231
5	C	-0.231
6	H	0.233
7	H	0.233
8	H	0.219
9	H	0.219

<r²>	142.669
(<r²>)^1/2	11.944

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)