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	hartrees
Energy at 0K	-2555.870261
Energy at 298.15K	-2555.872722
HF Energy	-2555.870261
Nuclear repulsion energy	311.770691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3150	1.98
2	A₁	3234	3111	3.63
3	A₁	1504	1446	17.84
4	A₁	1379	1326	1.18
5	A₁	1086	1044	2.34
6	A₁	1046	1006	3.41
7	A₁	783	753	20.58
8	A₁	467	450	0.06
9	A₂	928	892	0.00
10	A₂	687	661	0.00
11	A₂	557	536	0.00
12	B₁	887	853	0.07
13	B₁	712	685	113.81
14	B₁	406	391	2.61
15	B₂	3272	3147	0.00
16	B₂	3220	3097	3.56
17	B₂	1588	1528	0.48
18	B₂	1254	1207	19.47
19	B₂	1092	1050	1.74
20	B₂	832	801	1.29
21	B₂	649	624	0.85

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.286	-0.436
C3	-1.286	-0.436
C4	0.715	-1.675
C5	-0.715	-1.675
H6	2.347	-0.193
H7	-2.347	-0.193
H8	1.307	-2.591
H9	-1.307	-2.591

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8602	1.8602	2.6804	2.6804	2.5924	2.5924	3.7360	3.7360
C2	1.8602		2.5719	1.3646	2.3533	1.0885	3.6410	2.1561	3.3719
C3	1.8602	2.5719		2.3533	1.3646	3.6410	1.0885	3.3719	2.1561
C4	2.6804	1.3646	2.3533		1.4293	2.2048	3.4015	1.0912	2.2194
C5	2.6804	2.3533	1.3646	1.4293		3.4015	2.2048	2.2194	1.0912
H6	2.5924	1.0885	3.6410	2.2048	3.4015		4.6939	2.6148	4.3707
H7	2.5924	3.6410	1.0885	3.4015	2.2048	4.6939		4.3707	2.6148
H8	3.7360	2.1561	3.3719	1.0912	2.2194	2.6148	4.3707		2.6132
H9	3.7360	3.3719	2.1561	2.2194	1.0912	4.3707	2.6148	2.6132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.518	Se1	C2	H6	120.837
Se1	C3	C5	111.518	Se1	C3	H7	120.837
C2	Se1	C3	87.466	C2	C4	C5	114.749
C2	C4	H8	122.399	C3	C5	C4	114.749
C3	C5	H9	122.399	C4	C2	H6	127.645
C4	C5	H9	122.852	C5	C3	H7	127.645
C5	C4	H8	122.852

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/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	0.237
2	C	-0.201
3	C	-0.201
4	C	0.024
5	C	0.024
6	H	0.045
7	H	0.045
8	H	0.013
9	H	0.013

<r²>	142.967
(<r²>)^1/2	11.957

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)