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	hartrees
Energy at 0K	-2556.385836
Energy at 298.15K	-2556.388252
HF Energy	-2556.385836
Nuclear repulsion energy	309.718196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3153	1.50
2	A₁	3204	3110	5.31
3	A₁	1465	1422	17.83
4	A₁	1366	1325	2.97
5	A₁	1089	1057	2.00
6	A₁	1031	1001	2.62
7	A₁	763	740	20.42
8	A₁	458	445	0.12
9	A₂	913	886	0.00
10	A₂	682	662	0.00
11	A₂	553	536	0.00
12	B₁	876	850	0.08
13	B₁	705	684	129.43
14	B₁	399	387	1.93
15	B₂	3247	3151	0.18
16	B₂	3191	3097	3.37
17	B₂	1557	1511	1.08
18	B₂	1257	1220	20.02
19	B₂	1092	1060	1.00
20	B₂	830	805	1.11
21	B₂	622	604	0.76

Atom	y (Å)	z (Å)
Se1	0.000	0.917
C2	1.294	-0.445
C3	-1.294	-0.445
C4	0.718	-1.685
C5	-0.718	-1.685
H6	2.353	-0.203
H7	-2.353	-0.203
H8	1.307	-2.602
H9	-1.307	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8786	1.8786	2.6990	2.6990	2.6059	2.6059	3.7540	3.7540
C2	1.8786		2.5881	1.3673	2.3633	1.0866	3.6553	2.1575	3.3791
C3	1.8786	2.5881		2.3633	1.3673	3.6553	1.0866	3.3791	2.1575
C4	2.6990	1.3673	2.3633		1.4357	2.2073	3.4101	1.0902	2.2227
C5	2.6990	2.3633	1.3673	1.4357		3.4101	2.2073	2.2227	1.0902
H6	2.6059	1.0866	3.6553	2.2073	3.4101		4.7065	2.6181	4.3766
H7	2.6059	3.6553	1.0866	3.4101	2.2073	4.7065		4.3766	2.6181
H8	3.7540	2.1575	3.3791	1.0902	2.2227	2.6181	4.3766		2.6134
H9	3.7540	3.3791	2.1575	2.2227	1.0902	4.3766	2.6181	2.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.538	Se1	C2	H6	120.648
Se1	C3	C5	111.538	Se1	C3	H7	120.648
C2	Se1	C3	87.076	C2	C4	C5	114.924
C2	C4	H8	122.382	C3	C5	C4	114.924
C3	C5	H9	122.382	C4	C2	H6	127.813
C4	C5	H9	122.694	C5	C3	H7	127.813
C5	C4	H8	122.694

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.670
2	C	0.000
3	C	0.000
4	C	0.892
5	C	0.892
6	H	-0.643
7	H	-0.643
8	H	-0.583
9	H	-0.583

<r²>	145.074
(<r²>)^1/2	12.045

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)