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	hartrees
Energy at 0K	-2554.294435
Energy at 298.15K	-2554.296916
HF Energy	-2554.294435
Nuclear repulsion energy	313.171490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3300	3130	1.77
2	A₁	3251	3083	7.48
3	A₁	1508	1430	16.95
4	A₁	1404	1331	1.60
5	A₁	1117	1059	3.01
6	A₁	1057	1003	2.89
7	A₁	786	745	20.93
8	A₁	467	443	0.09
9	A₂	956	907	0.00
10	A₂	709	672	0.00
11	A₂	569	540	0.00
12	B₁	913	866	0.27
13	B₁	737	699	119.04
14	B₁	411	389	2.26
15	B₂	3298	3128	0.77
16	B₂	3237	3069	4.80
17	B₂	1602	1520	0.05
18	B₂	1288	1221	20.03
19	B₂	1116	1058	0.90
20	B₂	840	796	1.14
21	B₂	646	612	0.64

Atom	y (Å)	z (Å)
Se1	0.000	0.903
C2	1.283	-0.430
C3	-1.283	-0.430
C4	0.714	-1.667
C5	-0.714	-1.667
H6	2.337	-0.193
H7	-2.337	-0.193
H8	1.301	-2.579
H9	-1.301	-2.579

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8500	1.8500	2.6676	2.6676	2.5814	2.5814	3.7172	3.7172
C2	1.8500		2.5653	1.3617	2.3487	1.0804	3.6272	2.1492	3.3603
C3	1.8500	2.5653		2.3487	1.3617	3.6272	1.0804	3.3603	2.1492
C4	2.6676	1.3617	2.3487		1.4275	2.1924	3.3879	1.0844	2.2111
C5	2.6676	2.3487	1.3617	1.4275		3.3879	2.1924	2.2111	1.0844
H6	2.5814	1.0804	3.6272	2.1924	3.3879		4.6737	2.6010	4.3499
H7	2.5814	3.6272	1.0804	3.3879	2.1924	4.6737		4.3499	2.6010
H8	3.7172	2.1492	3.3603	1.0844	2.2111	2.6010	4.3499		2.6010
H9	3.7172	3.3603	2.1492	2.2111	1.0844	4.3499	2.6010	2.6010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.411	Se1	C2	H6	121.247
Se1	C3	C5	111.411	Se1	C3	H7	121.247
C2	Se1	C3	87.788	C2	C4	C5	114.696
C2	C4	H8	122.546	C3	C5	C4	114.696
C3	C5	H9	122.546	C4	C2	H6	127.343
C4	C5	H9	122.759	C5	C3	H7	127.343
C5	C4	H8	122.759

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/6-31G*

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	0.119
2	C	-0.290
3	C	-0.290
4	C	-0.148
5	C	-0.148
6	H	0.201
7	H	0.201
8	H	0.177
9	H	0.177

<r²>	141.591
(<r²>)^1/2	11.899

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)