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	hartrees
Energy at 0K	-2553.715364
Energy at 298.15K	-2553.717905
HF Energy	-2553.715364
Nuclear repulsion energy	313.645269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3145	1.44
2	A₁	3245	3100	4.14
3	A₁	1495	1428	18.20
4	A₁	1397	1335	1.61
5	A₁	1110	1060	3.87
6	A₁	1058	1010	3.80
7	A₁	803	767	22.00
8	A₁	476	454	0.01
9	A₂	949	907	0.00
10	A₂	711	679	0.00
11	A₂	567	542	0.00
12	B₁	916	875	0.17
13	B₁	731	699	153.69
14	B₁	442	422	2.13
15	B₂	3290	3143	0.00
16	B₂	3230	3086	3.30
17	B₂	1585	1515	0.60
18	B₂	1279	1222	18.41
19	B₂	1113	1063	2.69
20	B₂	836	798	1.39
21	B₂	652	623	1.55

Atom	y (Å)	z (Å)
Se1	0.000	0.902
C2	1.278	-0.426
C3	-1.278	-0.426
C4	0.714	-1.668
C5	-0.714	-1.668
H6	2.332	-0.183
H7	-2.332	-0.183
H8	1.305	-2.578
H9	-1.305	-2.578

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8427	1.8427	2.6672	2.6672	2.5719	2.5719	3.7166	3.7166
C2	1.8427		2.5565	1.3650	2.3478	1.0814	3.6184	2.1529	3.3627
C3	1.8427	2.5565		2.3478	1.3650	3.6184	1.0814	3.3627	2.1529
C4	2.6672	1.3650	2.3478		1.4274	2.1966	3.3886	1.0852	2.2144
C5	2.6672	2.3478	1.3650	1.4274		3.3886	2.1966	2.2144	1.0852
H6	2.5719	1.0814	3.6184	2.1966	3.3886		4.6641	2.6062	4.3550
H7	2.5719	3.6184	1.0814	3.3886	2.1966	4.6641		4.3550	2.6062
H8	3.7166	2.1529	3.3627	1.0852	2.2144	2.6062	4.3550		2.6101
H9	3.7166	3.3627	2.1529	2.2144	1.0852	4.3550	2.6062	2.6101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.646	Se1	C2	H6	120.961
Se1	C3	C5	111.646	Se1	C3	H7	120.961
C2	Se1	C3	87.846	C2	C4	C5	114.431
C2	C4	H8	122.551	C3	C5	C4	114.431
C3	C5	H9	122.551	C4	C2	H6	127.393
C4	C5	H9	123.019	C5	C3	H7	127.393
C5	C4	H8	123.019

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/6-31+G**

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	0.068
2	C	-0.275
3	C	-0.275
4	C	-0.109
5	C	-0.109
6	H	0.184
7	H	0.184
8	H	0.166
9	H	0.166

<r²>	141.986
(<r²>)^1/2	11.916

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)