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	hartrees
Energy at 0K	-33.311021
Energy at 298.15K	-33.313740
HF Energy	-33.311021
Nuclear repulsion energy	73.803202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3408	3110	6.92	254.27	0.21	0.35
2	A₁	3363	3069	10.35	131.16	0.37	0.54
3	A₁	1597	1457	28.91	73.06	0.18	0.31
4	A₁	1475	1346	0.63	7.83	0.15	0.26
5	A₁	1205	1099	4.40	9.96	0.60	0.75
6	A₁	1074	980	1.88	13.38	0.36	0.53
7	A₁	787	719	24.67	20.02	0.32	0.48
8	A₁	480	438	0.64	9.54	0.40	0.57
9	A₂	1082	988	0.00	7.10	0.75	0.86
10	A₂	809	738	0.00	1.23	0.75	0.86
11	A₂	591	540	0.00	1.18	0.75	0.86
12	B₁	1048	956	0.03	5.75	0.75	0.86
13	B₁	799	729	196.55	1.20	0.75	0.86
14	B₁	416	379	0.21	4.33	0.75	0.86
15	B₂	3403	3105	6.92	0.02	0.75	0.86
16	B₂	3345	3053	8.27	89.68	0.75	0.86
17	B₂	1692	1544	0.30	1.91	0.75	0.86
18	B₂	1382	1261	29.23	2.81	0.75	0.86
19	B₂	1203	1098	0.88	8.33	0.75	0.86
20	B₂	903	824	2.15	0.58	0.75	0.86
21	B₂	634	578	0.88	7.75	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.927
C2	1.302	-0.462
C3	-1.302	-0.462
C4	0.730	-1.692
C5	-0.730	-1.692
H6	2.347	-0.228
H7	-2.347	-0.228
H8	1.303	-2.601
H9	-1.303	-2.601

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9035	1.9035	2.7187	2.7187	2.6153	2.6153	3.7603	3.7603
C2	1.9035		2.6039	1.3566	2.3756	1.0707	3.6562	2.1387	3.3705
C3	1.9035	2.6039		2.3756	1.3566	3.6562	1.0707	3.3705	2.1387
C4	2.7187	1.3566	2.3756		1.4605	2.1812	3.4077	1.0740	2.2271
C5	2.7187	2.3756	1.3566	1.4605		3.4077	2.1812	2.2271	1.0740
H6	2.6153	1.0707	3.6562	2.1812	3.4077		4.6935	2.5922	4.3534
H7	2.6153	3.6562	1.0707	3.4077	2.1812	4.6935		4.3534	2.5922
H8	3.7603	2.1387	3.3705	1.0740	2.2271	2.5922	4.3534		2.6062
H9	3.7603	3.3705	2.1387	2.2271	1.0740	4.3534	2.5922	2.6062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.920	Se1	C2	H6	120.525
Se1	C3	C5	111.920	Se1	C3	H7	120.525
C2	Se1	C3	86.313	C2	C4	C5	114.924
C2	C4	H8	122.843	C3	C5	C4	114.924
C3	C5	H9	122.843	C4	C2	H6	127.555
C4	C5	H9	122.233	C5	C3	H7	127.555
C5	C4	H8	122.233

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/CEP-121G

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	0.362
2	C	-0.537
3	C	-0.537
4	C	-0.046
5	C	-0.046
6	H	0.206
7	H	0.206
8	H	0.197
9	H	0.197

<r²>	99.098
(<r²>)^1/2	9.955

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)