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	hartrees
Energy at 0K	-2555.860591
Energy at 298.15K	-2555.862914
HF Energy	-2555.860591
Nuclear repulsion energy	310.752755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3144	1.07
2	A₁	3132	3094	5.39
3	A₁	1431	1414	12.68
4	A₁	1333	1316	2.58
5	A₁	1065	1052	1.59
6	A₁	1016	1004	3.74
7	A₁	760	751	17.18
8	A₁	453	447	0.00
9	A₂	886	875	0.00
10	A₂	655	647	0.00
11	A₂	542	535	0.00
12	B₁	844	833	0.18
13	B₁	684	675	121.49
14	B₁	397	392	2.37
15	B₂	3180	3141	0.12
16	B₂	3118	3080	3.20
17	B₂	1512	1494	0.62
18	B₂	1224	1209	19.34
19	B₂	1066	1053	1.42
20	B₂	812	802	0.88
21	B₂	624	616	1.08

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.291	-0.439
C3	-1.291	-0.439
C4	0.714	-1.681
C5	-0.714	-1.681
H6	2.349	-0.194
H7	-2.349	-0.194
H8	1.305	-2.597
H9	-1.305	-2.597

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8692	1.8692	2.6897	2.6897	2.5960	2.5960	3.7441	3.7441
C2	1.8692		2.5821	1.3690	2.3585	1.0858	3.6481	2.1577	3.3757
C3	1.8692	2.5821		2.3585	1.3690	3.6481	1.0858	3.3757	2.1577
C4	2.6897	1.3690	2.3585		1.4284	2.2098	3.4049	1.0901	2.2174
C5	2.6897	2.3585	1.3690	1.4284		3.4049	2.2098	2.2174	1.0901
H6	2.5960	1.0858	3.6481	2.2098	3.4049		4.6974	2.6202	4.3733
H7	2.5960	3.6481	1.0858	3.4049	2.2098	4.6974		4.3733	2.6202
H8	3.7441	2.1577	3.3757	1.0901	2.2174	2.6202	4.3733		2.6100
H9	3.7441	3.3757	2.1577	2.2174	1.0901	4.3733	2.6202	2.6100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.391	Se1	C2	H6	120.606
Se1	C3	C5	111.391	Se1	C3	H7	120.606
C2	Se1	C3	87.374	C2	C4	C5	114.922
C2	C4	H8	122.261	C3	C5	C4	114.922
C3	C5	H9	122.261	C4	C2	H6	128.003
C4	C5	H9	122.817	C5	C3	H7	128.003
C5	C4	H8	122.817

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/Def2TZVPP

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	0.190
2	C	-0.173
3	C	-0.173
4	C	-0.137
5	C	-0.137
6	H	0.107
7	H	0.107
8	H	0.108
9	H	0.108

<r²>	144.026
(<r²>)^1/2	12.001

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)