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	hartrees
Energy at 0K	-2555.888211
Energy at 298.15K	-2555.890692
HF Energy	-2555.888211
Nuclear repulsion energy	312.576782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3136	1.80
2	A₁	3222	3091	4.71
3	A₁	1491	1431	19.59
4	A₁	1384	1328	1.30
5	A₁	1101	1056	3.13
6	A₁	1048	1006	3.20
7	A₁	788	756	22.15
8	A₁	469	450	0.03
9	A₂	929	892	0.00
10	A₂	693	665	0.00
11	A₂	557	534	0.00
12	B₁	892	856	0.00
13	B₁	715	686	138.73
14	B₁	408	391	2.50
15	B₂	3266	3134	0.10
16	B₂	3208	3078	3.68
17	B₂	1585	1520	0.17
18	B₂	1268	1217	20.14
19	B₂	1105	1060	1.92
20	B₂	841	807	1.27
21	B₂	651	624	1.10

Atom	y (Å)	z (Å)
Se1	0.000	0.907
C2	1.283	-0.436
C3	-1.283	-0.436
C4	0.713	-1.670
C5	-0.713	-1.670
H6	2.336	-0.193
H7	-2.336	-0.193
H8	1.301	-2.581
H9	-1.301	-2.581

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8576	1.8576	2.6736	2.6736	2.5815	2.5815	3.7225	3.7225
C2	1.8576		2.5669	1.3592	2.3471	1.0803	3.6275	2.1451	3.3583
C3	1.8576	2.5669		2.3471	1.3592	3.6275	1.0803	3.3583	2.1451
C4	2.6736	1.3592	2.3471		1.4264	2.1946	3.3882	1.0841	2.2103
C5	2.6736	2.3471	1.3592	1.4264		3.3882	2.1946	2.2103	1.0841
H6	2.5815	1.0803	3.6275	2.1946	3.3882		4.6717	2.6035	4.3508
H7	2.5815	3.6275	1.0803	3.3882	2.1946	4.6717		4.3508	2.6035
H8	3.7225	2.1451	3.3583	1.0841	2.2103	2.6035	4.3508		2.6011
H9	3.7225	3.3583	2.1451	2.2103	1.0841	4.3508	2.6035	2.6011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.490	Se1	C2	H6	120.662
Se1	C3	C5	111.490	Se1	C3	H7	120.662
C2	Se1	C3	87.407	C2	C4	C5	114.806
C2	C4	H8	122.391	C3	C5	C4	114.806
C3	C5	H9	122.391	C4	C2	H6	127.848
C4	C5	H9	122.803	C5	C3	H7	127.848
C5	C4	H8	122.803

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/6-311G**

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	0.201
2	C	-0.245
3	C	-0.245
4	C	-0.114
5	C	-0.114
6	H	0.144
7	H	0.144
8	H	0.114
9	H	0.114

<r²>	142.395
(<r²>)^1/2	11.933

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)