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	hartrees
Energy at 0K	-2556.425777
Energy at 298.15K	-2556.428287
HF Energy	-2556.425777
Nuclear repulsion energy	313.262677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3124	1.65
2	A₁	3227	3083	4.24
3	A₁	1486	1419	22.49
4	A₁	1397	1334	1.41
5	A₁	1109	1059	3.49
6	A₁	1047	1000	2.13
7	A₁	794	759	23.18
8	A₁	472	451	0.02
9	A₂	957	915	0.00
10	A₂	697	666	0.00
11	A₂	565	540	0.00
12	B₁	919	877	0.23
13	B₁	716	684	130.63
14	B₁	410	392	1.53
15	B₂	3268	3122	0.06
16	B₂	3213	3070	3.44
17	B₂	1593	1522	0.38
18	B₂	1285	1228	17.86
19	B₂	1115	1066	1.56
20	B₂	851	812	1.57
21	B₂	657	628	1.01

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.280	-0.435
C3	-1.280	-0.435
C4	0.713	-1.665
C5	-0.713	-1.665
H6	2.333	-0.204
H7	-2.333	-0.204
H8	1.298	-2.575
H9	-1.298	-2.575

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8535	1.8535	2.6674	2.6674	2.5827	2.5827	3.7138	3.7138
C2	1.8535		2.5604	1.3543	2.3424	1.0776	3.6203	2.1392	3.3501
C3	1.8535	2.5604		2.3424	1.3543	3.6203	1.0776	3.3501	2.1392
C4	2.6674	1.3543	2.3424		1.4265	2.1814	3.3784	1.0811	2.2073
C5	2.6674	2.3424	1.3543	1.4265		3.3784	2.1814	2.2073	1.0811
H6	2.5827	1.0776	3.6203	2.1814	3.3784		4.6653	2.5867	4.3362
H7	2.5827	3.6203	1.0776	3.3784	2.1814	4.6653		4.3362	2.5867
H8	3.7138	2.1392	3.3501	1.0811	2.2073	2.5867	4.3362		2.5961
H9	3.7138	3.3501	2.1392	2.2073	1.0811	4.3362	2.5867	2.5961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.567	Se1	C2	H6	121.273
Se1	C3	C5	111.567	Se1	C3	H7	121.273
C2	Se1	C3	87.370	C2	C4	C5	114.748
C2	C4	H8	122.504	C3	C5	C4	114.748
C3	C5	H9	122.504	C4	C2	H6	127.160
C4	C5	H9	122.748	C5	C3	H7	127.160
C5	C4	H8	122.748

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: wB97X-D/Def2TZVPP

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	0.222
2	C	-0.192
3	C	-0.192
4	C	-0.157
5	C	-0.157
6	H	0.116
7	H	0.116
8	H	0.122
9	H	0.122

<r²>	141.991
(<r²>)^1/2	11.916

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)