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	hartrees
Energy at 0K	-2555.287233
Energy at 298.15K	-2555.289530
HF Energy	-2555.287233
Nuclear repulsion energy	309.981348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3152	1.47
2	A₁	3158	3096	15.76
3	A₁	1451	1423	11.63
4	A₁	1358	1331	3.24
5	A₁	1088	1067	2.11
6	A₁	1026	1006	2.51
7	A₁	746	731	17.19
8	A₁	451	442	0.20
9	A₂	898	881	0.00
10	A₂	660	647	0.00
11	A₂	545	534	0.00
12	B₁	852	835	0.01
13	B₁	700	686	105.51
14	B₁	393	386	2.42
15	B₂	3213	3150	5.44
16	B₂	3144	3082	7.33
17	B₂	1538	1508	0.21
18	B₂	1246	1221	21.18
19	B₂	1085	1064	0.43
20	B₂	821	805	0.84
21	B₂	601	589	0.46

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.295	-0.440
C3	-1.295	-0.440
C4	0.717	-1.685
C5	-0.717	-1.685
H6	2.353	-0.200
H7	-2.353	-0.200
H8	1.307	-2.602
H9	-1.307	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8739	1.8739	2.6966	2.6966	2.6040	2.6040	3.7513	3.7513
C2	1.8739		2.5894	1.3721	2.3659	1.0855	3.6559	2.1617	3.3823
C3	1.8739	2.5894		2.3659	1.3721	3.6559	1.0855	3.3823	2.1617
C4	2.6966	1.3721	2.3659		1.4346	2.2094	3.4108	1.0900	2.2220
C5	2.6966	2.3659	1.3721	1.4346		3.4108	2.2094	2.2220	1.0900
H6	2.6040	1.0855	3.6559	2.2094	3.4108		4.7067	2.6199	4.3777
H7	2.6040	3.6559	1.0855	3.4108	2.2094	4.7067		4.3777	2.6199
H8	3.7513	2.1617	3.3823	1.0900	2.2220	2.6199	4.3777		2.6135
H9	3.7513	3.3823	2.1617	2.2220	1.0900	4.3777	2.6199	2.6135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.415	Se1	C2	H6	120.923
Se1	C3	C5	111.415	Se1	C3	H7	120.923
C2	Se1	C3	87.402	C2	C4	C5	114.884
C2	C4	H8	122.381	C3	C5	C4	114.884
C3	C5	H9	122.381	C4	C2	H6	127.663
C4	C5	H9	122.735	C5	C3	H7	127.663
C5	C4	H8	122.735

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/6-31G*

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	0.092
2	C	-0.240
3	C	-0.240
4	C	-0.117
5	C	-0.117
6	H	0.168
7	H	0.168
8	H	0.143
9	H	0.143

<r²>	143.963
(<r²>)^1/2	11.998

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)