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	hartrees
Energy at 0K	-2553.419475
Energy at 298.15K	-2553.422039
HF Energy	-2553.419475
Nuclear repulsion energy	309.187059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3331	3184	1.83
2	A₁	3270	3126	5.29
3	A₁	1527	1459	21.51
4	A₁	1412	1350	0.75
5	A₁	1145	1095	3.39
6	A₁	1060	1013	2.92
7	A₁	768	735	22.63
8	A₁	474	454	0.58
9	A₂	1008	963	0.00
10	A₂	767	733	0.00
11	A₂	587	561	0.00
12	B₁	976	933	4.75
13	B₁	772	738	168.73
14	B₁	406	388	1.22
15	B₂	3327	3180	0.14
16	B₂	3253	3110	5.09
17	B₂	1611	1540	0.02
18	B₂	1317	1258	21.74
19	B₂	1139	1089	2.02
20	B₂	862	824	0.99
21	B₂	613	586	0.27

Atom	y (Å)	z (Å)
Se1	0.000	0.921
C2	1.295	-0.453
C3	-1.295	-0.453
C4	0.717	-1.687
C5	-0.717	-1.687
H6	2.350	-0.226
H7	-2.350	-0.226
H8	1.301	-2.600
H9	-1.301	-2.600

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8879	1.8879	2.7051	2.7051	2.6147	2.6147	3.7536	3.7536
C2	1.8879		2.5895	1.3626	2.3606	1.0791	3.6515	2.1469	3.3686
C3	1.8879	2.5895		2.3606	1.3626	3.6515	1.0791	3.3686	2.1469
C4	2.7051	1.3626	2.3606		1.4349	2.1908	3.3975	1.0834	2.2153
C5	2.7051	2.3606	1.3626	1.4349		3.3975	2.1908	2.2153	1.0834
H6	2.6147	1.0791	3.6515	2.1908	3.3975		4.6994	2.5952	4.3548
H7	2.6147	3.6515	1.0791	3.3975	2.1908	4.6994		4.3548	2.5952
H8	3.7536	2.1469	3.3686	1.0834	2.2153	2.5952	4.3548		2.6023
H9	3.7536	3.3686	2.1469	2.2153	1.0834	4.3548	2.5952	2.6023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.633	Se1	C2	H6	121.153
Se1	C3	C5	111.633	Se1	C3	H7	121.153
C2	Se1	C3	86.598	C2	C4	C5	115.068
C2	C4	H8	122.332	C3	C5	C4	115.068
C3	C5	H9	122.332	C4	C2	H6	127.214
C4	C5	H9	122.600	C5	C3	H7	127.214
C5	C4	H8	122.600

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/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	0.527
2	C	-0.588
3	C	-0.588
4	C	-0.060
5	C	-0.060
6	H	0.204
7	H	0.204
8	H	0.181
9	H	0.181

<r²>	144.887
(<r²>)^1/2	12.037

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)