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	hartrees
Energy at 0K	-2527.226044
Energy at 298.15K	-2527.228368
HF Energy	-2527.130872
Nuclear repulsion energy	308.891053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3540	3540	0.34
2	A₁	3513	3513	13.50
3	A₁	1577	1577	20.83
4	A₁	1506	1506	0.20
5	A₁	1187	1187	1.74
6	A₁	1090	1090	0.30
7	A₁	833	833	18.10
8	A₁	506	506	0.69
9	A₂	1000	1000	0.00
10	A₂	783	783	0.00
11	A₂	586	586	0.00
12	B₁	986	986	0.16
13	B₁	763	763	32.27
14	B₁	415	415	0.13
15	B₂	3532	3532	15.41
16	B₂	3502	3502	2.96
17	B₂	1698	1698	1.06
18	B₂	1375	1375	10.02
19	B₂	1194	1194	0.16
20	B₂	910	910	0.03
21	B₂	678	678	0.71

Atom	y (Å)	z (Å)
Se1	0.000	0.920
C2	1.290	-0.443
C3	-1.290	-0.443
C4	0.730	-1.692
C5	-0.730	-1.692
H6	2.359	-0.215
H7	-2.359	-0.215
H8	1.320	-2.616
H9	-1.320	-2.616

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8767	1.8767	2.7124	2.7124	2.6179	2.6179	3.7740	3.7740
C2	1.8767		2.5798	1.3690	2.3748	1.0933	3.6561	2.1728	3.3956
C3	1.8767	2.5798		2.3748	1.3690	3.6561	1.0933	3.3956	2.1728
C4	2.7124	1.3690	2.3748		1.4597	2.1995	3.4241	1.0957	2.2479
C5	2.7124	2.3748	1.3690	1.4597		3.4241	2.1995	2.2479	1.0957
H6	2.6179	1.0933	3.6561	2.1995	3.4241		4.7182	2.6163	4.3929
H7	2.6179	3.6561	1.0933	3.4241	2.1995	4.7182		4.3929	2.6163
H8	3.7740	2.1728	3.3956	1.0957	2.2479	2.6163	4.3929		2.6393
H9	3.7740	3.3956	2.1728	2.2479	1.0957	4.3929	2.6163	2.6393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.434	Se1	C2	H6	121.364
Se1	C3	C5	112.434	Se1	C3	H7	121.364
C2	Se1	C3	86.837	C2	C4	C5	114.148
C2	C4	H8	123.285	C3	C5	C4	114.148
C3	C5	H9	123.285	C4	C2	H6	126.202
C4	C5	H9	122.567	C5	C3	H7	126.202
C5	C4	H8	122.567

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/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	0.226
2	C	-0.179
3	C	-0.179
4	C	-0.089
5	C	-0.089
6	H	0.082
7	H	0.082
8	H	0.074
9	H	0.074

<r²>	144.077
(<r²>)^1/2	12.003

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)