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	hartrees
Energy at 0K	-2554.109215
Energy at 298.15K	-2554.111664
HF Energy	-2554.109215
Nuclear repulsion energy	312.532244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3139	1.71
2	A₁	3230	3091	8.47
3	A₁	1496	1432	15.94
4	A₁	1394	1333	1.81
5	A₁	1111	1062	2.82
6	A₁	1050	1005	2.90
7	A₁	779	746	20.23
8	A₁	464	444	0.09
9	A₂	946	905	0.00
10	A₂	700	670	0.00
11	A₂	565	540	0.00
12	B₁	902	863	0.22
13	B₁	730	698	116.78
14	B₁	407	390	2.29
15	B₂	3279	3137	1.15
16	B₂	3216	3077	5.09
17	B₂	1589	1520	0.07
18	B₂	1279	1223	20.29
19	B₂	1109	1061	0.83
20	B₂	835	798	1.08
21	B₂	639	612	0.61

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.285	-0.432
C3	-1.285	-0.432
C4	0.714	-1.670
C5	-0.714	-1.670
H6	2.341	-0.194
H7	-2.341	-0.194
H8	1.302	-2.584
H9	-1.302	-2.584

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8546	1.8546	2.6731	2.6731	2.5862	2.5862	3.7244	3.7244
C2	1.8546		2.5704	1.3639	2.3523	1.0820	3.6337	2.1524	3.3653
C3	1.8546	2.5704		2.3523	1.3639	3.6337	1.0820	3.3653	2.1524
C4	2.6731	1.3639	2.3523		1.4290	2.1964	3.3932	1.0861	2.2137
C5	2.6731	2.3523	1.3639	1.4290		3.3932	2.1964	2.2137	1.0861
H6	2.5862	1.0820	3.6337	2.1964	3.3932		4.6816	2.6059	4.3566
H7	2.5862	3.6337	1.0820	3.3932	2.1964	4.6816		4.3566	2.6059
H8	3.7244	2.1524	3.3653	1.0861	2.2137	2.6059	4.3566		2.6038
H9	3.7244	3.3653	2.1524	2.2137	1.0861	4.3566	2.6059	2.6038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.399	Se1	C2	H6	121.184
Se1	C3	C5	111.399	Se1	C3	H7	121.184
C2	Se1	C3	87.731	C2	C4	C5	114.735
C2	C4	H8	122.524	C3	C5	C4	114.735
C3	C5	H9	122.524	C4	C2	H6	127.416
C4	C5	H9	122.741	C5	C3	H7	127.416
C5	C4	H8	122.741

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/6-31G*

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	0.116
2	C	-0.282
3	C	-0.282
4	C	-0.142
5	C	-0.142
6	H	0.195
7	H	0.195
8	H	0.171
9	H	0.171

<r²>	142.065
(<r²>)^1/2	11.919

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)