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	hartrees
Energy at 0K	-2555.860591
Energy at 298.15K	-2555.862914
HF Energy	-2555.860591
Nuclear repulsion energy	310.752756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3182	1.07
2	A₁	3132	3132	5.39
3	A₁	1431	1431	12.68
4	A₁	1333	1333	2.58
5	A₁	1065	1065	1.59
6	A₁	1016	1016	3.74
7	A₁	760	760	17.18
8	A₁	453	453	0.00
9	A₂	886	886	0.00
10	A₂	655	655	0.00
11	A₂	542	542	0.00
12	B₁	844	844	0.18
13	B₁	684	684	121.49
14	B₁	397	397	2.37
15	B₂	3180	3180	0.12
16	B₂	3118	3118	3.20
17	B₂	1512	1512	0.62
18	B₂	1224	1224	19.34
19	B₂	1066	1066	1.42
20	B₂	812	812	0.88
21	B₂	624	624	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: PBEPBEultrafine/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: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)