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	hartrees
Energy at 0K	-2528.019849
Energy at 298.15K	-2528.022210
HF Energy	-2528.019849
Nuclear repulsion energy	310.954173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3553	3123	0.41
2	A₁	3523	3096	19.88
3	A₁	1616	1420	20.52
4	A₁	1514	1331	0.54
5	A₁	1187	1044	1.81
6	A₁	1108	974	0.04
7	A₁	843	741	18.75
8	A₁	512	450	0.65
9	A₂	1009	887	0.00
10	A₂	787	692	0.00
11	A₂	595	523	0.00
12	B₁	989	869	0.20
13	B₁	769	676	40.01
14	B₁	422	371	0.19
15	B₂	3545	3116	27.50
16	B₂	3510	3085	2.38
17	B₂	1734	1524	1.85
18	B₂	1371	1205	10.79
19	B₂	1195	1050	0.72
20	B₂	913	803	0.01
21	B₂	686	603	0.57

Atom	y (Å)	z (Å)
Se1	0.000	0.913
C2	1.282	-0.438
C3	-1.282	-0.438
C4	0.725	-1.681
C5	-0.725	-1.681
H6	2.348	-0.207
H7	-2.348	-0.207
H8	1.314	-2.602
H9	-1.314	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8624	1.8624	2.6935	2.6935	2.6012	2.6012	3.7531	3.7531
C2	1.8624		2.5630	1.3619	2.3598	1.0907	3.6364	2.1644	3.3792
C3	1.8624	2.5630		2.3598	1.3619	3.6364	1.0907	3.3792	2.1644
C4	2.6935	1.3619	2.3598		1.4490	2.1923	3.4072	1.0937	2.2369
C5	2.6935	2.3598	1.3619	1.4490		3.4072	2.1923	2.2369	1.0937
H6	2.6012	1.0907	3.6364	2.1923	3.4072		4.6950	2.6088	4.3751
H7	2.6012	3.6364	1.0907	3.4072	2.1923	4.6950		4.3751	2.6088
H8	3.7531	2.1644	3.3792	1.0937	2.2369	2.6088	4.3751		2.6275
H9	3.7531	3.3792	2.1644	2.2369	1.0937	4.3751	2.6088	2.6275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.380	Se1	C2	H6	121.251
Se1	C3	C5	112.380	Se1	C3	H7	121.251
C2	Se1	C3	86.957	C2	C4	C5	114.141
C2	C4	H8	123.259	C3	C5	C4	114.141
C3	C5	H9	123.259	C4	C2	H6	126.369
C4	C5	H9	122.600	C5	C3	H7	126.369
C5	C4	H8	122.600

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/STO-3G

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	0.231
2	C	-0.193
3	C	-0.193
4	C	-0.102
5	C	-0.102
6	H	0.094
7	H	0.094
8	H	0.085
9	H	0.085

<r²>	142.384
(<r²>)^1/2	11.932

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)