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	hartrees
Energy at 0K	-2555.824061
Energy at 298.15K	-2555.826517
HF Energy	-2555.560184
Nuclear repulsion energy	311.954717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3259	1.63
2	A₁	3216	3216	4.33
3	A₁	1453	1453	14.42
4	A₁	1376	1376	4.10
5	A₁	1105	1105	2.59
6	A₁	1041	1041	2.83
7	A₁	779	779	19.63
8	A₁	464	464	0.01
9	A₂	929	929	0.00
10	A₂	689	689	0.00
11	A₂	553	553	0.00
12	B₁	893	893	0.11
13	B₁	713	713	127.45
14	B₁	405	405	2.37
15	B₂	3257	3257	0.04
16	B₂	3202	3202	3.01
17	B₂	1546	1546	0.45
18	B₂	1275	1275	18.39
19	B₂	1105	1105	1.19
20	B₂	836	836	0.98
21	B₂	639	639	0.96

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.286	-0.438
C3	-1.286	-0.438
C4	0.713	-1.675
C5	-0.713	-1.675
H6	2.336	-0.200
H7	-2.336	-0.200
H8	1.298	-2.583
H9	-1.298	-2.583

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8627	1.8627	2.6805	2.6805	2.5862	2.5862	3.7255	3.7255
C2	1.8627		2.5724	1.3633	2.3504	1.0767	3.6303	2.1447	3.3584
C3	1.8627	2.5724		2.3504	1.3633	3.6303	1.0767	3.3584	2.1447
C4	2.6805	1.3633	2.3504		1.4251	2.1935	3.3868	1.0804	2.2062
C5	2.6805	2.3504	1.3633	1.4251		3.3868	2.1935	2.2062	1.0804
H6	2.5862	1.0767	3.6303	2.1935	3.3868		4.6725	2.5990	4.3459
H7	2.5862	3.6303	1.0767	3.3868	2.1935	4.6725		4.3459	2.5990
H8	3.7255	2.1447	3.3584	1.0804	2.2062	2.5990	4.3459		2.5964
H9	3.7255	3.3584	2.1447	2.2062	1.0804	4.3459	2.5990	2.5964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.445	Se1	C2	H6	120.900
Se1	C3	C5	111.445	Se1	C3	H7	120.900
C2	Se1	C3	87.342	C2	C4	C5	114.884
C2	C4	H8	122.293	C3	C5	C4	114.884
C3	C5	H9	122.293	C4	C2	H6	127.655
C4	C5	H9	122.823	C5	C3	H7	127.655
C5	C4	H8	122.823

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.246
2	C	-0.282
3	C	-0.282
4	C	-0.144
5	C	-0.144
6	H	0.163
7	H	0.163
8	H	0.140
9	H	0.140

	x	y	z
x	7.324	-0.000	0.000
y	-0.000	11.166	-0.002
z	0.000	-0.002	12.886

<r²>	143.397
(<r²>)^1/2	11.975

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)