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	hartrees
Energy at 0K	-2556.408274
Energy at 298.15K	-2556.410729
HF Energy	-2556.408274
Nuclear repulsion energy	312.038787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3138	1.94
2	A₁	3192	3091	8.07
3	A₁	1461	1415	14.39
4	A₁	1376	1333	3.19
5	A₁	1101	1066	2.47
6	A₁	1038	1005	2.57
7	A₁	776	751	18.65
8	A₁	462	447	0.01
9	A₂	926	896	0.00
10	A₂	689	667	0.00
11	A₂	552	535	0.00
12	B₁	888	860	0.05
13	B₁	716	694	121.38
14	B₁	403	390	2.12
15	B₂	3239	3136	1.16
16	B₂	3177	3076	4.37
17	B₂	1558	1508	0.35
18	B₂	1272	1232	19.31
19	B₂	1104	1069	1.06
20	B₂	833	806	1.09
21	B₂	640	620	0.83

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.286	-0.438
C3	-1.286	-0.438
C4	0.714	-1.673
C5	-0.714	-1.673
H6	2.337	-0.196
H7	-2.337	-0.196
H8	1.299	-2.584
H9	-1.299	-2.584

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8622	1.8622	2.6786	2.6786	2.5847	2.5847	3.7265	3.7265
C2	1.8622		2.5719	1.3612	2.3501	1.0786	3.6310	2.1459	3.3597
C3	1.8622	2.5719		2.3501	1.3612	3.6310	1.0786	3.3597	2.1459
C4	2.6786	1.3612	2.3501		1.4271	2.1951	3.3895	1.0829	2.2092
C5	2.6786	2.3501	1.3612	1.4271		3.3895	2.1951	2.2092	1.0829
H6	2.5847	1.0786	3.6310	2.1951	3.3895		4.6738	2.6042	4.3503
H7	2.5847	3.6310	1.0786	3.3895	2.1951	4.6738		4.3503	2.6042
H8	3.7265	2.1459	3.3597	1.0829	2.2092	2.6042	4.3503		2.5982
H9	3.7265	3.3597	2.1459	2.2092	1.0829	4.3503	2.6042	2.5982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.458	Se1	C2	H6	120.677
Se1	C3	C5	111.458	Se1	C3	H7	120.677
C2	Se1	C3	87.349	C2	C4	C5	114.868
C2	C4	H8	122.398	C3	C5	C4	114.868
C3	C5	H9	122.398	C4	C2	H6	127.865
C4	C5	H9	122.734	C5	C3	H7	127.865
C5	C4	H8	122.734

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/cc-pVTZ

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	0.198
2	C	-0.208
3	C	-0.208
4	C	-0.097
5	C	-0.097
6	H	0.102
7	H	0.102
8	H	0.104
9	H	0.104

<r²>	142.824
(<r²>)^1/2	11.951

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)