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	hartrees
Energy at 0K	-2555.781936
Energy at 298.15K	-2555.784229
HF Energy	-2555.781936
Nuclear repulsion energy	309.264130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3167	1.51
2	A₁	3143	3124	4.89
3	A₁	1450	1442	12.72
4	A₁	1327	1320	1.94
5	A₁	1049	1043	1.25
6	A₁	1014	1008	4.04
7	A₁	752	748	17.05
8	A₁	450	448	0.04
9	A₂	880	875	0.00
10	A₂	646	643	0.00
11	A₂	536	533	0.00
12	B₁	833	828	0.01
13	B₁	681	677	102.63
14	B₁	392	389	2.96
15	B₂	3183	3165	0.08
16	B₂	3128	3110	3.61
17	B₂	1520	1511	0.82
18	B₂	1205	1198	19.83
19	B₂	1053	1047	1.46
20	B₂	803	798	0.92
21	B₂	618	614	0.84

Atom	y (Å)	z (Å)
Se1	0.000	0.917
C2	1.296	-0.440
C3	-1.296	-0.440
C4	0.717	-1.689
C5	-0.717	-1.689
H6	2.364	-0.192
H7	-2.364	-0.192
H8	1.314	-2.612
H9	-1.314	-2.612

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8766	1.8766	2.7028	2.7028	2.6108	2.6108	3.7656	3.7656
C2	1.8766		2.5924	1.3766	2.3693	1.0960	3.6684	2.1720	3.3957
C3	1.8766	2.5924		2.3693	1.3766	3.6684	1.0960	3.3957	2.1720
C4	2.7028	1.3766	2.3693		1.4345	2.2255	3.4255	1.0991	2.2311
C5	2.7028	2.3693	1.3766	1.4345		3.4255	2.2255	2.2311	1.0991
H6	2.6108	1.0960	3.6684	2.2255	3.4255		4.7275	2.6381	4.4027
H7	2.6108	3.6684	1.0960	3.4255	2.2255	4.7275		4.4027	2.6381
H8	3.7656	2.1720	3.3957	1.0991	2.2311	2.6381	4.4027		2.6281
H9	3.7656	3.3957	2.1720	2.2311	1.0991	4.4027	2.6381	2.6281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.440	Se1	C2	H6	120.590
Se1	C3	C5	111.440	Se1	C3	H7	120.590
C2	Se1	C3	87.375	C2	C4	C5	114.872
C2	C4	H8	122.240	C3	C5	C4	114.872
C3	C5	H9	122.240	C4	C2	H6	127.970
C4	C5	H9	122.888	C5	C3	H7	127.970
C5	C4	H8	122.888

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBEultrafine/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	0.224
2	C	-0.174
3	C	-0.174
4	C	0.047
5	C	0.047
6	H	0.024
7	H	0.024
8	H	-0.009
9	H	-0.009

<r²>	144.931
(<r²>)^1/2	12.039

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)