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	hartrees
Energy at 0K	-2556.500410
Energy at 298.15K	-2556.502881
HF Energy	-2556.500410
Nuclear repulsion energy	311.807413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3141	1.58
2	A₁	3236	3101	4.34
3	A₁	1492	1430	18.63
4	A₁	1380	1323	2.13
5	A₁	1093	1047	2.03
6	A₁	1047	1003	3.16
7	A₁	784	752	21.12
8	A₁	467	448	0.03
9	A₂	920	882	0.00
10	A₂	689	661	0.00
11	A₂	556	533	0.00
12	B₁	885	848	0.07
13	B₁	714	684	131.77
14	B₁	405	388	1.99
15	B₂	3276	3139	0.04
16	B₂	3222	3087	3.21
17	B₂	1578	1512	0.87
18	B₂	1264	1211	18.46
19	B₂	1097	1051	1.35
20	B₂	835	800	1.18
21	B₂	647	620	0.93

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	2.344	-0.191
H7	-2.344	-0.191
H8	1.305	-2.590
H9	-1.305	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8604	1.8604	2.6805	2.6805	2.5892	2.5892	3.7338	3.7338
C2	1.8604		2.5724	1.3647	2.3537	1.0856	3.6384	2.1541	3.3699
C3	1.8604	2.5724		2.3537	1.3647	3.6384	1.0856	3.3699	2.1541
C4	2.6805	1.3647	2.3537		1.4296	2.2034	3.3996	1.0888	2.2176
C5	2.6805	2.3537	1.3647	1.4296		3.3996	2.2034	2.2176	1.0888
H6	2.5892	1.0856	3.6384	2.2034	3.3996		4.6879	2.6135	4.3669
H7	2.5892	3.6384	1.0856	3.3996	2.2034	4.6879		4.3669	2.6135
H8	3.7338	2.1541	3.3699	1.0888	2.2176	2.6135	4.3669		2.6108
H9	3.7338	3.3699	2.1541	2.2176	1.0888	4.3669	2.6135	2.6108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.510	Se1	C2	H6	120.736
Se1	C3	C5	111.510	Se1	C3	H7	120.736
C2	Se1	C3	87.476	C2	C4	C5	114.752
C2	C4	H8	122.399	C3	C5	C4	114.752
C3	C5	H9	122.399	C4	C2	H6	127.754
C4	C5	H9	122.849	C5	C3	H7	127.754
C5	C4	H8	122.849

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/aug-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	0.853
2	C	-0.213
3	C	-0.213
4	C	0.679
5	C	0.679
6	H	-0.477
7	H	-0.477
8	H	-0.416
9	H	-0.416

<r²>	143.211
(<r²>)^1/2	11.967

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)