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	hartrees
Energy at 0K	-2554.300111
Energy at 298.15K	-2554.302596
HF Energy	-2553.590934
Nuclear repulsion energy	310.150700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3113	2.63
2	A₁	3274	3078	4.03
3	A₁	1509	1419	23.75
4	A₁	1403	1319	0.87
5	A₁	1106	1040	3.48
6	A₁	1046	983	1.19
7	A₁	785	738	22.55
8	A₁	468	441	0.14
9	A₂	923	868	0.00
10	A₂	712	669	0.00
11	A₂	546	514	0.00
12	B₁	908	854	0.32
13	B₁	726	683	112.74
14	B₁	400	376	2.05
15	B₂	3308	3110	0.74
16	B₂	3259	3064	3.79
17	B₂	1607	1511	0.44
18	B₂	1285	1209	18.69
19	B₂	1113	1047	0.80
20	B₂	843	792	1.03
21	B₂	652	613	0.43

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.289	-0.438
C3	-1.289	-0.438
C4	0.722	-1.686
C5	-0.722	-1.686
H6	2.352	-0.203
H7	-2.352	-0.203
H8	1.316	-2.602
H9	-1.316	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8680	1.8680	2.6995	2.6995	2.6041	2.6041	3.7553	3.7553
C2	1.8680		2.5778	1.3713	2.3675	1.0890	3.6487	2.1651	3.3872
C3	1.8680	2.5778		2.3675	1.3713	3.6487	1.0890	3.3872	2.1651
C4	2.6995	1.3713	2.3675		1.4449	2.2040	3.4139	1.0917	2.2349
C5	2.6995	2.3675	1.3713	1.4449		3.4139	2.2040	2.2349	1.0917
H6	2.6041	1.0890	3.6487	2.2040	3.4139		4.7045	2.6140	4.3836
H7	2.6041	3.6487	1.0890	3.4139	2.2040	4.7045		4.3836	2.6140
H8	3.7553	2.1651	3.3872	1.0917	2.2349	2.6140	4.3836		2.6322
H9	3.7553	3.3872	2.1651	2.2349	1.0917	4.3836	2.6140	2.6322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.974	Se1	C2	H6	121.173
Se1	C3	C5	111.974	Se1	C3	H7	121.173
C2	Se1	C3	87.256	C2	C4	C5	114.398
C2	C4	H8	122.657	C3	C5	C4	114.398
C3	C5	H9	122.657	C4	C2	H6	126.854
C4	C5	H9	122.945	C5	C3	H7	126.854
C5	C4	H8	122.945

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H4Se (selenophene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)