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	hartrees
Energy at 0K	-2556.319211
Energy at 298.15K	-2556.321522
HF Energy	-2556.319211
Nuclear repulsion energy	306.831487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3172	1.13
2	A₁	3124	3124	7.65
3	A₁	1412	1412	13.31
4	A₁	1320	1320	4.57
5	A₁	1064	1064	1.49
6	A₁	1002	1002	2.77
7	A₁	729	729	17.66
8	A₁	440	440	0.15
9	A₂	905	905	0.00
10	A₂	678	678	0.00
11	A₂	546	546	0.00
12	B₁	857	857	0.00
13	B₁	688	688	124.24
14	B₁	388	388	1.98
15	B₂	3170	3170	0.91
16	B₂	3112	3112	3.77
17	B₂	1495	1495	1.55
18	B₂	1218	1218	20.80
19	B₂	1064	1064	0.85
20	B₂	806	806	0.85
21	B₂	587	587	0.72

Atom	y (Å)	z (Å)
Se1	0.000	0.927
C2	1.306	-0.453
C3	-1.306	-0.453
C4	0.721	-1.702
C5	-0.721	-1.702
H6	2.369	-0.206
H7	-2.369	-0.206
H8	1.313	-2.624
H9	-1.313	-2.624

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8998	1.8998	2.7256	2.7256	2.6263	2.6263	3.7858	3.7858
C2	1.8998		2.6116	1.3786	2.3808	1.0920	3.6836	2.1709	3.4017
C3	1.8998	2.6116		2.3808	1.3786	3.6836	1.0920	3.4017	2.1709
C4	2.7256	1.3786	2.3808		1.4426	2.2257	3.4337	1.0959	2.2337
C5	2.7256	2.3808	1.3786	1.4426		3.4337	2.2257	2.2337	1.0959
H6	2.6263	1.0920	3.6836	2.2257	3.4337		4.7390	2.6388	4.4056
H7	2.6263	3.6836	1.0920	3.4337	2.2257	4.7390		4.4056	2.6388
H8	3.7858	2.1709	3.4017	1.0959	2.2337	2.6388	4.4056		2.6262
H9	3.7858	3.4017	2.1709	2.2337	1.0959	4.4056	2.6388	2.6262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.493	Se1	C2	H6	120.336
Se1	C3	C5	111.493	Se1	C3	H7	120.336
C2	Se1	C3	86.841	C2	C4	C5	115.087
C2	C4	H8	122.228	C3	C5	C4	115.087
C3	C5	H9	122.228	C4	C2	H6	128.171
C4	C5	H9	122.685	C5	C3	H7	128.171
C5	C4	H8	122.685

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: BLYP/daug-cc-pVDZ

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	-0.338
2	C	-1.416
3	C	-1.416
4	C	3.755
5	C	3.755
6	H	-0.850
7	H	-0.850
8	H	-1.320
9	H	-1.320

<r²>	147.501
(<r²>)^1/2	12.145

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)