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	hartrees
Energy at 0K	-2556.309217
Energy at 298.15K	-2556.311658
HF Energy	-2556.309217
Nuclear repulsion energy	311.167881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3145	1.51
2	A₁	3217	3104	4.74
3	A₁	1480	1428	17.62
4	A₁	1370	1322	2.31
5	A₁	1087	1049	1.87
6	A₁	1040	1003	3.23
7	A₁	778	751	20.48
8	A₁	464	447	0.03
9	A₂	911	879	0.00
10	A₂	682	658	0.00
11	A₂	553	533	0.00
12	B₁	875	844	0.09
13	B₁	707	682	130.28
14	B₁	402	388	2.01
15	B₂	3258	3143	0.09
16	B₂	3204	3090	3.27
17	B₂	1564	1509	0.94
18	B₂	1255	1211	18.90
19	B₂	1090	1052	1.28
20	B₂	830	800	1.13
21	B₂	641	618	0.89

Atom	y (Å)	z (Å)
Se1	0.000	0.911
C2	1.289	-0.437
C3	-1.289	-0.437
C4	0.716	-1.679
C5	-0.716	-1.679
H6	2.348	-0.193
H7	-2.348	-0.193
H8	1.307	-2.594
H9	-1.307	-2.594

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8649	1.8649	2.6863	2.6863	2.5943	2.5943	3.7409	3.7409
C2	1.8649		2.5771	1.3670	2.3572	1.0871	3.6446	2.1569	3.3750
C3	1.8649	2.5771		2.3572	1.3670	3.6446	1.0871	3.3750	2.1569
C4	2.6863	1.3670	2.3572		1.4310	2.2070	3.4045	1.0904	2.2205
C5	2.6863	2.3572	1.3670	1.4310		3.4045	2.2070	2.2205	1.0904
H6	2.5943	1.0871	3.6446	2.2070	3.4045		4.6956	2.6169	4.3734
H7	2.5943	3.6446	1.0871	3.4045	2.2070	4.6956		4.3734	2.6169
H8	3.7409	2.1569	3.3750	1.0904	2.2205	2.6169	4.3734		2.6148
H9	3.7409	3.3750	2.1569	2.2205	1.0904	4.3734	2.6169	2.6148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.511	Se1	C2	H6	120.712
Se1	C3	C5	111.511	Se1	C3	H7	120.712
C2	Se1	C3	87.409	C2	C4	C5	114.785
C2	C4	H8	122.339	C3	C5	C4	114.785
C3	C5	H9	122.339	C4	C2	H6	127.777
C4	C5	H9	122.876	C5	C3	H7	127.777
C5	C4	H8	122.876

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/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	0.793
2	C	-0.173
3	C	-0.173
4	C	0.717
5	C	0.717
6	H	-0.501
7	H	-0.501
8	H	-0.440
9	H	-0.440

<r²>	143.685
(<r²>)^1/2	11.987

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)