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	hartrees
Energy at 0K	-2555.041937
Energy at 298.15K	-2555.044299
HF Energy	-2555.041937
Nuclear repulsion energy	305.802430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3251	1.75
2	A₁	3184	3184	14.76
3	A₁	1465	1465	16.42
4	A₁	1368	1368	2.75
5	A₁	1118	1118	2.35
6	A₁	1027	1027	2.51
7	A₁	724	724	18.85
8	A₁	450	450	1.06
9	A₂	943	943	0.00
10	A₂	710	710	0.00
11	A₂	561	561	0.00
12	B₁	908	908	2.54
13	B₁	730	730	148.91
14	B₁	386	386	1.54
15	B₂	3247	3247	4.51
16	B₂	3166	3166	8.18
17	B₂	1548	1548	0.14
18	B₂	1276	1276	23.47
19	B₂	1110	1110	1.00
20	B₂	841	841	0.71
21	B₂	558	558	0.11

Atom	y (Å)	z (Å)
Se1	0.000	0.934
C2	1.310	-0.465
C3	-1.310	-0.465
C4	0.721	-1.705
C5	-0.721	-1.705
H6	2.368	-0.232
H7	-2.368	-0.232
H8	1.305	-2.623
H9	-1.305	-2.623

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9160	1.9160	2.7349	2.7349	2.6389	2.6389	3.7880	3.7880
C2	1.9160		2.6198	1.3727	2.3794	1.0831	3.6849	2.1579	3.3899
C3	1.9160	2.6198		2.3794	1.3727	3.6849	1.0831	3.3899	2.1579
C4	2.7349	1.3727	2.3794		1.4419	2.2093	3.4218	1.0878	2.2238
C5	2.7349	2.3794	1.3727	1.4419		3.4218	2.2093	2.2238	1.0878
H6	2.6389	1.0831	3.6849	2.2093	3.4218		4.7353	2.6166	4.3819
H7	2.6389	3.6849	1.0831	3.4218	2.2093	4.7353		4.3819	2.6166
H8	3.7880	2.1579	3.3899	1.0878	2.2238	2.6166	4.3819		2.6090
H9	3.7880	3.3899	2.1579	2.2238	1.0878	4.3819	2.6166	2.6090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.463	Se1	C2	H6	120.710
Se1	C3	C5	111.463	Se1	C3	H7	120.710
C2	Se1	C3	86.260	C2	C4	C5	115.407
C2	C4	H8	122.150	C3	C5	C4	115.407
C3	C5	H9	122.150	C4	C2	H6	127.828
C4	C5	H9	122.442	C5	C3	H7	127.828
C5	C4	H8	122.442

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/6-31G

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	0.457
2	C	-0.509
3	C	-0.509
4	C	-0.033
5	C	-0.033
6	H	0.169
7	H	0.169
8	H	0.145
9	H	0.145

<r²>	147.380
(<r²>)^1/2	12.140

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)