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	hartrees
Energy at 0K	-2553.192927
Energy at 298.15K	-2553.195406
HF Energy	-2553.050605
Nuclear repulsion energy	306.752805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3313	2.19
2	A₁	3252	3252	8.66
3	A₁	1489	1489	19.31
4	A₁	1406	1406	2.11
5	A₁	1150	1150	3.39
6	A₁	1047	1047	1.93
7	A₁	747	747	20.80
8	A₁	461	461	0.84
9	A₂	971	971	0.00
10	A₂	744	744	0.00
11	A₂	574	574	0.00
12	B₁	949	949	3.51
13	B₁	756	756	149.78
14	B₁	396	396	1.28
15	B₂	3309	3309	1.55
16	B₂	3235	3235	5.98
17	B₂	1580	1580	0.00
18	B₂	1321	1321	23.18
19	B₂	1141	1141	0.98
20	B₂	861	861	0.79
21	B₂	583	583	0.11

Atom	y (Å)	z (Å)
Se1	0.000	0.931
C2	1.305	-0.462
C3	-1.305	-0.462
C4	0.721	-1.700
C5	-0.721	-1.700
H6	2.361	-0.237
H7	-2.361	-0.237
H8	1.303	-2.613
H9	-1.303	-2.613

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9085	1.9085	2.7271	2.7271	2.6336	2.6336	3.7760	3.7760
C2	1.9085		2.6108	1.3690	2.3744	1.0792	3.6731	2.1517	3.3816
C3	1.9085	2.6108		2.3744	1.3690	3.6731	1.0792	3.3816	2.1517
C4	2.7271	1.3690	2.3744		1.4416	2.1978	3.4113	1.0837	2.2207
C5	2.7271	2.3744	1.3690	1.4416		3.4113	2.1978	2.2207	1.0837
H6	2.6336	1.0792	3.6731	2.1978	3.4113		4.7216	2.6016	4.3675
H7	2.6336	3.6731	1.0792	3.4113	2.1978	4.7216		4.3675	2.6016
H8	3.7760	2.1517	3.3816	1.0837	2.2207	2.6016	4.3675		2.6064
H9	3.7760	3.3816	2.1517	2.2207	1.0837	4.3675	2.6016	2.6064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.564	Se1	C2	H6	121.114
Se1	C3	C5	111.564	Se1	C3	H7	121.114
C2	Se1	C3	86.312	C2	C4	C5	115.280
C2	C4	H8	122.208	C3	C5	C4	115.280
C3	C5	H9	122.208	C4	C2	H6	127.323
C4	C5	H9	122.512	C5	C3	H7	127.323
C5	C4	H8	122.512

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/6-31G

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	0.484
2	C	-0.524
3	C	-0.524
4	C	-0.041
5	C	-0.041
6	H	0.172
7	H	0.172
8	H	0.152
9	H	0.152

<r²>	147.084
(<r²>)^1/2	12.128

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)