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	hartrees
Energy at 0K	-2556.507137
Energy at 298.15K	-2556.509622
HF Energy	-2556.507137
Nuclear repulsion energy	312.522353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3131	1.85
2	A₁	3226	3086	5.49
3	A₁	1490	1425	19.56
4	A₁	1386	1326	1.48
5	A₁	1105	1057	3.15
6	A₁	1048	1003	3.09
7	A₁	785	751	22.21
8	A₁	469	448	0.05
9	A₂	933	893	0.00
10	A₂	696	666	0.00
11	A₂	558	533	0.00
12	B₁	896	858	0.00
13	B₁	718	687	138.35
14	B₁	408	390	2.48
15	B₂	3270	3128	0.26
16	B₂	3211	3072	3.93
17	B₂	1585	1516	0.19
18	B₂	1272	1217	20.39
19	B₂	1108	1060	1.81
20	B₂	843	806	1.30
21	B₂	646	618	1.06

Atom	y (Å)	z (Å)
Se1	0.000	0.907
C2	1.284	-0.437
C3	-1.284	-0.437
C4	0.713	-1.670
C5	-0.713	-1.670
H6	2.335	-0.194
H7	-2.335	-0.194
H8	1.299	-2.581
H9	-1.299	-2.581

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8589	1.8589	2.6742	2.6742	2.5815	2.5815	3.7218	3.7218
C2	1.8589		2.5673	1.3584	2.3468	1.0788	3.6265	2.1432	3.3563
C3	1.8589	2.5673		2.3468	1.3584	3.6265	1.0788	3.3563	2.1432
C4	2.6742	1.3584	2.3468		1.4265	2.1925	3.3864	1.0827	2.2089
C5	2.6742	2.3468	1.3584	1.4265		3.3864	2.1925	2.2089	1.0827
H6	2.5815	1.0788	3.6265	2.1925	3.3864		4.6695	2.6011	4.3474
H7	2.5815	3.6265	1.0788	3.3864	2.1925	4.6695		4.3474	2.6011
H8	3.7218	2.1432	3.3563	1.0827	2.2089	2.6011	4.3474		2.5986
H9	3.7218	3.3563	2.1432	2.2089	1.0827	4.3474	2.6011	2.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.497	Se1	C2	H6	120.657
Se1	C3	C5	111.497	Se1	C3	H7	120.657
C2	Se1	C3	87.347	C2	C4	C5	114.829
C2	C4	H8	122.397	C3	C5	C4	114.829
C3	C5	H9	122.397	C4	C2	H6	127.846
C4	C5	H9	122.774	C5	C3	H7	127.846
C5	C4	H8	122.774

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/6-311G**

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	0.203
2	C	-0.244
3	C	-0.244
4	C	-0.113
5	C	-0.113
6	H	0.143
7	H	0.143
8	H	0.113
9	H	0.113

<r²>	142.381
(<r²>)^1/2	11.932

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)