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	hartrees
Energy at 0K	-2555.882943
Energy at 298.15K	-2555.885413
HF Energy	-2555.882943
Nuclear repulsion energy	311.889468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3149	1.51
2	A₁	3233	3109	3.56
3	A₁	1494	1437	18.57
4	A₁	1378	1325	1.89
5	A₁	1088	1047	1.97
6	A₁	1046	1006	3.33
7	A₁	787	757	20.90
8	A₁	468	450	0.01
9	A₂	917	882	0.00
10	A₂	688	661	0.00
11	A₂	555	534	0.00
12	B₁	882	848	0.06
13	B₁	712	685	131.77
14	B₁	405	390	2.01
15	B₂	3273	3147	0.00
16	B₂	3219	3095	2.96
17	B₂	1577	1517	0.82
18	B₂	1260	1211	18.12
19	B₂	1093	1051	1.43
20	B₂	833	801	1.18
21	B₂	652	627	0.97

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.286	-0.434
C3	-1.286	-0.434
C4	0.715	-1.675
C5	-0.715	-1.675
H6	2.345	-0.190
H7	-2.345	-0.190
H8	1.307	-2.590
H9	-1.307	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8589	1.8589	2.6798	2.6798	2.5889	2.5889	3.7342	3.7342
C2	1.8589		2.5717	1.3655	2.3538	1.0869	3.6388	2.1558	3.3716
C3	1.8589	2.5717		2.3538	1.3655	3.6388	1.0869	3.3716	2.1558
C4	2.6798	1.3655	2.3538		1.4294	2.2052	3.4009	1.0901	2.2189
C5	2.6798	2.3538	1.3655	1.4294		3.4009	2.2052	2.2189	1.0901
H6	2.5889	1.0869	3.6388	2.2052	3.4009		4.6895	2.6155	4.3698
H7	2.5889	3.6388	1.0869	3.4009	2.2052	4.6895		4.3698	2.6155
H8	3.7342	2.1558	3.3716	1.0901	2.2189	2.6155	4.3698		2.6131
H9	3.7342	3.3716	2.1558	2.2189	1.0901	4.3698	2.6155	2.6131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.509	Se1	C2	H6	120.746
Se1	C3	C5	111.509	Se1	C3	H7	120.746
C2	Se1	C3	87.534	C2	C4	C5	114.725
C2	C4	H8	122.390	C3	C5	C4	114.725
C3	C5	H9	122.390	C4	C2	H6	127.745
C4	C5	H9	122.886	C5	C3	H7	127.745
C5	C4	H8	122.886

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/aug-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	0.881
2	C	-0.204
3	C	-0.204
4	C	0.679
5	C	0.679
6	H	-0.486
7	H	-0.486
8	H	-0.429
9	H	-0.429

<r²>	143.216
(<r²>)^1/2	11.967

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)