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	hartrees
Energy at 0K	-2555.988343
Energy at 298.15K	-2555.990848
HF Energy	-2555.988343
Nuclear repulsion energy	313.310848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3136	1.73
2	A₁	3216	3091	4.43
3	A₁	1486	1428	18.45
4	A₁	1385	1331	1.51
5	A₁	1099	1056	2.65
6	A₁	1048	1007	3.02
7	A₁	792	761	20.36
8	A₁	470	452	0.00
9	A₂	937	900	0.00
10	A₂	697	670	0.00
11	A₂	562	540	0.00
12	B₁	899	864	0.00
13	B₁	718	690	126.67
14	B₁	410	394	2.12
15	B₂	3261	3134	0.04
16	B₂	3202	3077	3.28
17	B₂	1581	1520	0.24
18	B₂	1273	1223	18.36
19	B₂	1103	1060	1.47
20	B₂	840	807	1.24
21	B₂	657	631	1.03

Atom	y (Å)	z (Å)
Se1	0.000	0.904
C2	1.281	-0.434
C3	-1.281	-0.434
C4	0.712	-1.666
C5	-0.712	-1.666
H6	2.333	-0.194
H7	-2.333	-0.194
H8	1.298	-2.576
H9	-1.298	-2.576

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8525	1.8525	2.6665	2.6665	2.5785	2.5785	3.7141	3.7141
C2	1.8525		2.5623	1.3570	2.3427	1.0787	3.6220	2.1419	3.3526
C3	1.8525	2.5623		2.3427	1.3570	3.6220	1.0787	3.3526	2.1419
C4	2.6665	1.3570	2.3427		1.4234	2.1894	3.3815	1.0827	2.2063
C5	2.6665	2.3427	1.3570	1.4234		3.3815	2.1894	2.2063	1.0827
H6	2.5785	1.0787	3.6220	2.1894	3.3815		4.6657	2.5966	4.3424
H7	2.5785	3.6220	1.0787	3.3815	2.1894	4.6657		4.3424	2.5966
H8	3.7141	2.1419	3.3526	1.0827	2.2063	2.5966	4.3424		2.5963
H9	3.7141	3.3526	2.1419	2.2063	1.0827	4.3424	2.5966	2.5963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.431	Se1	C2	H6	120.914
Se1	C3	C5	111.431	Se1	C3	H7	120.914
C2	Se1	C3	87.511	C2	C4	C5	114.814
C2	C4	H8	122.390	C3	C5	C4	114.814
C3	C5	H9	122.390	C4	C2	H6	127.655
C4	C5	H9	122.797	C5	C3	H7	127.655
C5	C4	H8	122.797

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/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	-0.227
3	C	-0.227
4	C	-0.129
5	C	-0.129
6	H	0.127
7	H	0.127
8	H	0.130
9	H	0.130

<r²>	141.886
(<r²>)^1/2	11.912

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)