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	hartrees
Energy at 0K	-2553.930628
Energy at 298.15K	-2553.933117
HF Energy	-2553.930628
Nuclear repulsion energy	307.146247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3176	1.99
2	A₁	3238	3115	9.25
3	A₁	1500	1443	19.64
4	A₁	1400	1347	1.86
5	A₁	1142	1099	2.88
6	A₁	1044	1004	2.04
7	A₁	745	717	20.87
8	A₁	460	443	0.95
9	A₂	994	956	0.00
10	A₂	751	722	0.00
11	A₂	579	557	0.00
12	B₁	961	924	3.61
13	B₁	759	731	145.80
14	B₁	397	382	1.34
15	B₂	3298	3173	1.55
16	B₂	3221	3099	6.50
17	B₂	1593	1532	0.05
18	B₂	1310	1260	23.01
19	B₂	1135	1092	1.03
20	B₂	857	824	0.94
21	B₂	582	560	0.13

Atom	y (Å)	z (Å)
Se1	0.000	0.929
C2	1.304	-0.463
C3	-1.304	-0.463
C4	0.720	-1.696
C5	-0.720	-1.696
H6	2.359	-0.236
H7	-2.359	-0.236
H8	1.300	-2.611
H9	-1.300	-2.611

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9075	1.9075	2.7222	2.7222	2.6313	2.6313	3.7720	3.7720
C2	1.9075		2.6079	1.3642	2.3701	1.0791	3.6700	2.1486	3.3762
C3	1.9075	2.6079		2.3701	1.3642	3.6700	1.0791	3.3762	2.1486
C4	2.7222	1.3642	2.3701		1.4404	2.1946	3.4076	1.0839	2.2182
C5	2.7222	2.3701	1.3642	1.4404		3.4076	2.1946	2.2182	1.0839
H6	2.6313	1.0791	3.6700	2.1946	3.4076		4.7181	2.6005	4.3626
H7	2.6313	3.6700	1.0791	3.4076	2.1946	4.7181		4.3626	2.6005
H8	3.7720	2.1486	3.3762	1.0839	2.2182	2.6005	4.3626		2.6005
H9	3.7720	3.3762	2.1486	2.2182	1.0839	4.3626	2.6005	2.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.539	Se1	C2	H6	121.005
Se1	C3	C5	111.539	Se1	C3	H7	121.005
C2	Se1	C3	86.252	C2	C4	C5	115.336
C2	C4	H8	122.308	C3	C5	C4	115.336
C3	C5	H9	122.308	C4	C2	H6	127.457
C4	C5	H9	122.356	C5	C3	H7	127.457
C5	C4	H8	122.356

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/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	0.475
2	C	-0.518
3	C	-0.518
4	C	-0.021
5	C	-0.021
6	H	0.163
7	H	0.163
8	H	0.139
9	H	0.139

<r²>	146.500
(<r²>)^1/2	12.104

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)