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	hartrees
Energy at 0K	-2555.794930
Energy at 298.15K	-2555.797280
HF Energy	-2555.794930
Nuclear repulsion energy	309.199553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3188	1.07
2	A₁	3143	3143	5.04
3	A₁	1438	1438	13.12
4	A₁	1327	1327	3.01
5	A₁	1057	1057	1.27
6	A₁	1015	1015	3.74
7	A₁	754	754	17.42
8	A₁	450	450	0.01
9	A₂	895	895	0.00
10	A₂	673	673	0.00
11	A₂	548	548	0.00
12	B₁	850	850	0.00
13	B₁	690	690	127.01
14	B₁	393	393	2.16
15	B₂	3186	3186	0.14
16	B₂	3130	3130	3.06
17	B₂	1508	1508	1.36
18	B₂	1213	1213	18.60
19	B₂	1059	1059	1.36
20	B₂	805	805	0.86
21	B₂	619	619	1.05

Atom	y (Å)	z (Å)
Se1	0.000	0.917
C2	1.296	-0.441
C3	-1.296	-0.441
C4	0.717	-1.691
C5	-0.717	-1.691
H6	2.361	-0.190
H7	-2.361	-0.190
H8	1.314	-2.611
H9	-1.314	-2.611

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8772	1.8772	2.7045	2.7045	2.6075	2.6075	3.7649	3.7649
C2	1.8772		2.5927	1.3775	2.3702	1.0934	3.6656	2.1705	3.3948
C3	1.8772	2.5927		2.3702	1.3775	3.6656	1.0934	3.3948	2.1705
C4	2.7045	1.3775	2.3702		1.4349	2.2252	3.4243	1.0969	2.2303
C5	2.7045	2.3702	1.3775	1.4349		3.4243	2.2252	2.2303	1.0969
H6	2.6075	1.0934	3.6656	2.2252	3.4243		4.7214	2.6375	4.4004
H7	2.6075	3.6656	1.0934	3.4243	2.2252	4.7214		4.4004	2.6375
H8	3.7649	2.1705	3.3948	1.0969	2.2303	2.6375	4.4004		2.6280
H9	3.7649	3.3948	2.1705	2.2303	1.0969	4.4004	2.6375	2.6280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.473	Se1	C2	H6	120.435
Se1	C3	C5	111.473	Se1	C3	H7	120.435
C2	Se1	C3	87.352	C2	C4	C5	114.851
C2	C4	H8	122.205	C3	C5	C4	114.851
C3	C5	H9	122.205	C4	C2	H6	128.092
C4	C5	H9	122.945	C5	C3	H7	128.092
C5	C4	H8	122.945

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/daug-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	-0.105
2	C	-1.475
3	C	-1.475
4	C	3.183
5	C	3.183
6	H	-0.626
7	H	-0.626
8	H	-1.030
9	H	-1.030

<r²>	145.448
(<r²>)^1/2	12.060

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)