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	hartrees
Energy at 0K	-2557.473812
Energy at 298.15K	-2557.476158
HF Energy	-2557.473812
Nuclear repulsion energy	308.735229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3203	1.22
2	A₁	3152	3152	10.32
3	A₁	1435	1435	13.44
4	A₁	1336	1336	4.12
5	A₁	1071	1071	1.54
6	A₁	1017	1017	2.83
7	A₁	745	745	17.96
8	A₁	451	451	0.12
9	A₂	895	895	0.00
10	A₂	671	671	0.00
11	A₂	548	548	0.00
12	B₁	851	851	0.01
13	B₁	688	688	127.24
14	B₁	391	391	1.99
15	B₂	3200	3200	2.28
16	B₂	3138	3138	4.76
17	B₂	1515	1515	1.60
18	B₂	1226	1226	19.56
19	B₂	1072	1072	1.03
20	B₂	819	819	0.87
21	B₂	604	604	0.82

Atom	y (Å)	z (Å)
Se1	0.000	0.920
C2	1.298	-0.445
C3	-1.298	-0.445
C4	0.718	-1.693
C5	-0.718	-1.693
H6	2.358	-0.197
H7	-2.358	-0.197
H8	1.311	-2.611
H9	-1.311	-2.611

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8837	1.8837	2.7093	2.7093	2.6093	2.6093	3.7660	3.7660
C2	1.8837		2.5959	1.3752	2.3709	1.0891	3.6647	2.1655	3.3903
C3	1.8837	2.5959		2.3709	1.3752	3.6647	1.0891	3.3903	2.1655
C4	2.7093	1.3752	2.3709		1.4369	2.2194	3.4210	1.0927	2.2272
C5	2.7093	2.3709	1.3752	1.4369		3.4210	2.2194	2.2272	1.0927
H6	2.6093	1.0891	3.6647	2.2194	3.4210		4.7166	2.6314	4.3918
H7	2.6093	3.6647	1.0891	3.4210	2.2194	4.7166		4.3918	2.6314
H8	3.7660	2.1655	3.3903	1.0927	2.2272	2.6314	4.3918		2.6214
H9	3.7660	3.3903	2.1655	2.2272	1.0927	4.3918	2.6314	2.6214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.522	Se1	C2	H6	120.371
Se1	C3	C5	111.522	Se1	C3	H7	120.371
C2	Se1	C3	87.111	C2	C4	C5	114.922
C2	C4	H8	122.255	C3	C5	C4	114.922
C3	C5	H9	122.255	C4	C2	H6	128.107
C4	C5	H9	122.823	C5	C3	H7	128.107
C5	C4	H8	122.823

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/daug-cc-pVDZ

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	-0.232
2	C	-1.335
3	C	-1.335
4	C	3.124
5	C	3.124
6	H	-0.632
7	H	-0.632
8	H	-1.042
9	H	-1.042

<r²>	145.669
(<r²>)^1/2	12.069

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)