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	hartrees
Energy at 0K	-2556.381327
Energy at 298.15K	-2556.383833
HF Energy	-2556.381327
Nuclear repulsion energy	313.309973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3260	1.66
2	A₁	3217	3217	4.78
3	A₁	1483	1483	22.86
4	A₁	1394	1394	1.81
5	A₁	1108	1108	3.20
6	A₁	1045	1045	2.12
7	A₁	791	791	23.19
8	A₁	471	471	0.02
9	A₂	955	955	0.00
10	A₂	697	697	0.00
11	A₂	561	561	0.00
12	B₁	918	918	0.24
13	B₁	715	715	130.33
14	B₁	408	408	1.77
15	B₂	3257	3257	0.16
16	B₂	3203	3203	3.45
17	B₂	1589	1589	0.63
18	B₂	1282	1282	17.08
19	B₂	1114	1114	1.40
20	B₂	846	846	1.44
21	B₂	653	653	0.98

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.280	-0.435
C3	-1.280	-0.435
C4	0.713	-1.665
C5	-0.713	-1.665
H6	2.332	-0.202
H7	-2.332	-0.202
H8	1.298	-2.574
H9	-1.298	-2.574

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8530	1.8530	2.6670	2.6670	2.5815	2.5815	3.7135	3.7135
C2	1.8530		2.5601	1.3543	2.3423	1.0777	3.6198	2.1394	3.3503
C3	1.8530	2.5601		2.3423	1.3543	3.6198	1.0777	3.3503	2.1394
C4	2.6670	1.3543	2.3423		1.4266	2.1822	3.3788	1.0812	2.2075
C5	2.6670	2.3423	1.3543	1.4266		3.3788	2.1822	2.2075	1.0812
H6	2.5815	1.0777	3.6198	2.1822	3.3788		4.6645	2.5879	4.3370
H7	2.5815	3.6198	1.0777	3.3788	2.1822	4.6645		4.3370	2.5879
H8	3.7135	2.1394	3.3503	1.0812	2.2075	2.5879	4.3370		2.5966
H9	3.7135	3.3503	2.1394	2.2075	1.0812	4.3370	2.5879	2.5966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.567	Se1	C2	H6	121.199
Se1	C3	C5	111.567	Se1	C3	H7	121.199
C2	Se1	C3	87.387	C2	C4	C5	114.740
C2	C4	H8	122.501	C3	C5	C4	114.740
C3	C5	H9	122.501	C4	C2	H6	127.234
C4	C5	H9	122.758	C5	C3	H7	127.234
C5	C4	H8	122.758

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.187
2	C	-0.218
3	C	-0.218
4	C	-0.172
5	C	-0.172
6	H	0.160
7	H	0.160
8	H	0.136
9	H	0.136

<r²>	142.036
(<r²>)^1/2	11.918

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)