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	hartrees
Energy at 0K	-163.998648
Energy at 298.15K	-164.001050
HF Energy	-163.998648
Nuclear repulsion energy	128.822458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3162	3.78
2	A₁	3234	3108	6.89
3	A₁	1481	1424	20.01
4	A₁	1369	1316	0.63
5	A₁	1122	1078	3.05
6	A₁	1035	995	5.40
7	A₁	747	718	26.28
8	A₁	454	437	0.49
9	A₂	964	926	0.00
10	A₂	707	679	0.00
11	A₂	559	538	0.00
12	B₁	912	877	0.00
13	B₁	722	694	211.36
14	B₁	396	381	3.87
15	B₂	3284	3156	2.94
16	B₂	3217	3092	5.74
17	B₂	1561	1501	0.30
18	B₂	1275	1225	30.09
19	B₂	1117	1074	3.61
20	B₂	843	810	0.96
21	B₂	597	574	0.65

Atom	y (Å)	z (Å)
Se1	0.000	0.933
C2	1.308	-0.461
C3	-1.308	-0.461
C4	0.724	-1.708
C5	-0.724	-1.708
H6	2.364	-0.225
H7	-2.364	-0.225
H8	1.307	-2.624
H9	-1.307	-2.624

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9119	1.9119	2.7384	2.7384	2.6323	2.6323	3.7899	3.7899
C2	1.9119		2.6157	1.3764	2.3836	1.0819	3.6791	2.1629	3.3933
C3	1.9119	2.6157		2.3836	1.3764	3.6791	1.0819	3.3933	2.1629
C4	2.7384	1.3764	2.3836		1.4479	2.2105	3.4251	1.0861	2.2280
C5	2.7384	2.3836	1.3764	1.4479		3.4251	2.2105	2.2280	1.0861
H6	2.6323	1.0819	3.6791	2.2105	3.4251		4.7273	2.6215	4.3849
H7	2.6323	3.6791	1.0819	3.4251	2.2105	4.7273		4.3849	2.6215
H8	3.7899	2.1629	3.3933	1.0861	2.2280	2.6215	4.3849		2.6135
H9	3.7899	3.3933	2.1629	2.2280	1.0861	4.3849	2.6215	2.6135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.737	Se1	C2	H6	120.558
Se1	C3	C5	111.737	Se1	C3	H7	120.558
C2	Se1	C3	86.322	C2	C4	C5	115.101
C2	C4	H8	122.447	C3	C5	C4	115.101
C3	C5	H9	122.447	C4	C2	H6	127.705
C4	C5	H9	122.452	C5	C3	H7	127.705
C5	C4	H8	122.452

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/LANL2DZ

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	0.290
2	C	-0.496
3	C	-0.496
4	C	-0.137
5	C	-0.137
6	H	0.250
7	H	0.250
8	H	0.238
9	H	0.238

<r²>	121.144
(<r²>)^1/2	11.007

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)