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	hartrees
Energy at 0K	-2556.445048
Energy at 298.15K	-2556.447483
HF Energy	-2556.445048
Nuclear repulsion energy	310.644797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3137	1.53
2	A₁	3200	3089	5.61
3	A₁	1463	1412	18.77
4	A₁	1377	1329	2.93
5	A₁	1110	1072	3.17
6	A₁	1034	998	2.57
7	A₁	765	738	22.67
8	A₁	460	444	0.16
9	A₂	926	894	0.00
10	A₂	691	667	0.00
11	A₂	553	534	0.00
12	B₁	891	860	0.00
13	B₁	709	684	136.50
14	B₁	402	388	2.35
15	B₂	3247	3135	0.21
16	B₂	3186	3076	3.74
17	B₂	1566	1512	0.57
18	B₂	1274	1230	22.90
19	B₂	1111	1073	1.59
20	B₂	842	813	1.28
21	B₂	619	598	0.82

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.290	-0.448
C3	-1.290	-0.448
C4	0.715	-1.679
C5	-0.715	-1.679
H6	2.342	-0.210
H7	-2.342	-0.210
H8	1.297	-2.591
H9	-1.297	-2.591

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8771	1.8771	2.6906	2.6906	2.5983	2.5983	3.7387	3.7387
C2	1.8771		2.5806	1.3583	2.3529	1.0783	3.6401	2.1431	3.3599
C3	1.8771	2.5806		2.3529	1.3583	3.6401	1.0783	3.3599	2.1431
C4	2.6906	1.3583	2.3529		1.4304	2.1916	3.3916	1.0825	2.2099
C5	2.6906	2.3529	1.3583	1.4304		3.3916	2.1916	2.2099	1.0825
H6	2.5983	1.0783	3.6401	2.1916	3.3916		4.6840	2.6001	4.3492
H7	2.5983	3.6401	1.0783	3.3916	2.1916	4.6840		4.3492	2.6001
H8	3.7387	2.1431	3.3599	1.0825	2.2099	2.6001	4.3492		2.5950
H9	3.7387	3.3599	2.1431	2.2099	1.0825	4.3492	2.6001	2.5950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.528	Se1	C2	H6	120.673
Se1	C3	C5	111.528	Se1	C3	H7	120.673
C2	Se1	C3	86.847	C2	C4	C5	115.048
C2	C4	H8	122.412	C3	C5	C4	115.048
C3	C5	H9	122.412	C4	C2	H6	127.799
C4	C5	H9	122.540	C5	C3	H7	127.799
C5	C4	H8	122.540

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYP/TZVP

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	0.139
2	C	-0.204
3	C	-0.204
4	C	-0.156
5	C	-0.156
6	H	0.164
7	H	0.164
8	H	0.127
9	H	0.127

<r²>	144.179
(<r²>)^1/2	12.007

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)