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	hartrees
Energy at 0K	-2556.497060
Energy at 298.15K	-2556.499512
HF Energy	-2556.497060
Nuclear repulsion energy	311.317886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3136	1.80
2	A₁	3194	3087	6.83
3	A₁	1462	1413	17.29
4	A₁	1377	1331	2.77
5	A₁	1105	1068	2.57
6	A₁	1034	1000	2.31
7	A₁	766	741	19.86
8	A₁	460	445	0.09
9	A₂	933	901	0.00
10	A₂	692	669	0.00
11	A₂	557	538	0.00
12	B₁	895	865	0.02
13	B₁	712	688	122.43
14	B₁	404	390	2.08
15	B₂	3242	3134	0.66
16	B₂	3180	3074	3.93
17	B₂	1566	1514	0.31
18	B₂	1275	1232	20.10
19	B₂	1106	1070	0.98
20	B₂	840	812	1.12
21	B₂	626	605	0.78

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.289	-0.445
C3	-1.289	-0.445
C4	0.714	-1.675
C5	-0.714	-1.675
H6	2.339	-0.207
H7	-2.339	-0.207
H8	1.296	-2.586
H9	-1.296	-2.586

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8715	1.8715	2.6842	2.6842	2.5929	2.5929	3.7311	3.7311
C2	1.8715		2.5770	1.3574	2.3504	1.0768	3.6350	2.1412	3.3566
C3	1.8715	2.5770		2.3504	1.3574	3.6350	1.0768	3.3566	2.1412
C4	2.6842	1.3574	2.3504		1.4287	2.1893	3.3876	1.0812	2.2076
C5	2.6842	2.3504	1.3574	1.4287		3.3876	2.1893	2.2076	1.0812
H6	2.5929	1.0768	3.6350	2.1893	3.3876		4.6775	2.5973	4.3444
H7	2.5929	3.6350	1.0768	3.3876	2.1893	4.6775		4.3444	2.5973
H8	3.7311	2.1412	3.3566	1.0812	2.2076	2.5973	4.3444		2.5929
H9	3.7311	3.3566	2.1412	2.2076	1.0812	4.3444	2.5973	2.5929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.469	Se1	C2	H6	120.754
Se1	C3	C5	111.469	Se1	C3	H7	120.754
C2	Se1	C3	87.019	C2	C4	C5	115.021
C2	C4	H8	122.408	C3	C5	C4	115.021
C3	C5	H9	122.408	C4	C2	H6	127.777
C4	C5	H9	122.571	C5	C3	H7	127.777
C5	C4	H8	122.571

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYPultrafine/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	0.211
2	C	-0.231
3	C	-0.231
4	C	-0.118
5	C	-0.118
6	H	0.122
7	H	0.122
8	H	0.121
9	H	0.121

<r²>	143.546
(<r²>)^1/2	11.981

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)