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	hartrees
Energy at 0K	-2553.674744
Energy at 298.15K	-2553.677242
HF Energy	-2553.674744
Nuclear repulsion energy	313.254743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3142	1.70
2	A₁	3248	3096	6.43
3	A₁	1509	1439	16.99
4	A₁	1402	1336	1.40
5	A₁	1113	1060	2.97
6	A₁	1057	1008	3.02
7	A₁	789	752	20.77
8	A₁	468	447	0.06
9	A₂	953	908	0.00
10	A₂	707	674	0.00
11	A₂	569	542	0.00
12	B₁	910	867	0.31
13	B₁	735	701	119.14
14	B₁	411	392	2.29
15	B₂	3295	3140	0.44
16	B₂	3234	3082	4.46
17	B₂	1602	1527	0.04
18	B₂	1284	1224	19.75
19	B₂	1112	1060	0.97
20	B₂	838	799	1.14
21	B₂	651	620	0.67

Atom	y (Å)	z (Å)
Se1	0.000	0.903
C2	1.282	-0.429
C3	-1.282	-0.429
C4	0.714	-1.667
C5	-0.714	-1.667
H6	2.338	-0.192
H7	-2.338	-0.192
H8	1.302	-2.580
H9	-1.302	-2.580

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8485	1.8485	2.6668	2.6668	2.5812	2.5812	3.7176	3.7176
C2	1.8485		2.5646	1.3624	2.3487	1.0817	3.6278	2.1509	3.3619
C3	1.8485	2.5646		2.3487	1.3624	3.6278	1.0817	3.3619	2.1509
C4	2.6668	1.3624	2.3487		1.4273	2.1941	3.3893	1.0857	2.2123
C5	2.6668	2.3487	1.3624	1.4273		3.3893	2.1941	2.2123	1.0857
H6	2.5812	1.0817	3.6278	2.1941	3.3893		4.6754	2.6031	4.3528
H7	2.5812	3.6278	1.0817	3.3893	2.1941	4.6754		4.3528	2.6031
H8	3.7176	2.1509	3.3619	1.0857	2.2123	2.6031	4.3528		2.6032
H9	3.7176	3.3619	2.1509	2.2123	1.0857	4.3528	2.6031	2.6032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.410	Se1	C2	H6	121.257
Se1	C3	C5	111.410	Se1	C3	H7	121.257
C2	Se1	C3	87.843	C2	C4	C5	114.668
C2	C4	H8	122.543	C3	C5	C4	114.668
C3	C5	H9	122.543	C4	C2	H6	127.333
C4	C5	H9	122.789	C5	C3	H7	127.333
C5	C4	H8	122.789

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	0.120
2	C	-0.290
3	C	-0.290
4	C	-0.149
5	C	-0.149
6	H	0.202
7	H	0.202
8	H	0.178
9	H	0.178

<r²>	141.589
(<r²>)^1/2	11.899

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)