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	hartrees
Energy at 0K	-2527.792923
Energy at 298.15K	-2527.795253
HF Energy	-2527.792923
Nuclear repulsion energy	310.330129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3528	3122	0.31
2	A₁	3498	3095	18.21
3	A₁	1598	1415	19.66
4	A₁	1503	1330	0.45
5	A₁	1180	1044	1.78
6	A₁	1100	973	0.02
7	A₁	840	744	18.06
8	A₁	509	451	0.55
9	A₂	995	881	0.00
10	A₂	776	687	0.00
11	A₂	589	522	0.00
12	B₁	974	862	0.18
13	B₁	760	673	40.35
14	B₁	420	371	0.22
15	B₂	3521	3116	25.75
16	B₂	3485	3084	2.01
17	B₂	1715	1518	1.78
18	B₂	1362	1205	10.79
19	B₂	1187	1050	0.76
20	B₂	908	803	0.01
21	B₂	684	605	0.51

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.284	-0.439
C3	-1.284	-0.439
C4	0.725	-1.685
C5	-0.725	-1.685
H6	2.352	-0.207
H7	-2.352	-0.207
H8	1.316	-2.608
H9	-1.316	-2.608

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8661	1.8661	2.6993	2.6993	2.6058	2.6058	3.7606	3.7606
C2	1.8661		2.5680	1.3654	2.3643	1.0926	3.6430	2.1690	3.3857
C3	1.8661	2.5680		2.3643	1.3654	3.6430	1.0926	3.3857	2.1690
C4	2.6993	1.3654	2.3643		1.4508	2.1973	3.4135	1.0956	2.2402
C5	2.6993	2.3643	1.3654	1.4508		3.4135	2.1973	2.2402	1.0956
H6	2.6058	1.0926	3.6430	2.1973	3.4135		4.7034	2.6144	4.3834
H7	2.6058	3.6430	1.0926	3.4135	2.1973	4.7034		4.3834	2.6144
H8	3.7606	2.1690	3.3857	1.0956	2.2402	2.6144	4.3834		2.6320
H9	3.7606	3.3857	2.1690	2.2402	1.0956	4.3834	2.6144	2.6320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.374	Se1	C2	H6	121.231
Se1	C3	C5	112.374	Se1	C3	H7	121.231
C2	Se1	C3	86.955	C2	C4	C5	114.149
C2	C4	H8	123.232	C3	C5	C4	114.149
C3	C5	H9	123.232	C4	C2	H6	126.396
C4	C5	H9	122.619	C5	C3	H7	126.396
C5	C4	H8	122.619

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/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	0.233
2	C	-0.193
3	C	-0.193
4	C	-0.102
5	C	-0.102
6	H	0.093
7	H	0.093
8	H	0.085
9	H	0.085

<r²>	142.862
(<r²>)^1/2	11.953

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)