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	hartrees
Energy at 0K	-2553.712665
Energy at 298.15K	-2553.715410
HF Energy	-2553.712665
Nuclear repulsion energy	313.273250

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	3392	3088	3.46	220.45	0.22	0.36
2	A₁	3346	3046	8.05	137.43	0.28	0.44
3	A₁	1587	1444	29.17	85.20	0.12	0.22
4	A₁	1493	1359	0.86	6.07	0.14	0.24
5	A₁	1192	1086	3.74	13.65	0.15	0.26
6	A₁	1076	980	0.94	14.14	0.10	0.19
7	A₁	814	742	27.26	16.36	0.06	0.11
8	A₁	491	447	0.19	6.09	0.18	0.30
9	A₂	1057	962	0.00	1.04	0.75	0.86
10	A₂	798	727	0.00	0.28	0.75	0.86
11	A₂	586	533	0.00	0.29	0.75	0.86
12	B₁	1040	947	0.10	1.55	0.75	0.86
13	B₁	791	720	141.66	0.06	0.75	0.86
14	B₁	427	388	0.93	1.49	0.75	0.86
15	B₂	3389	3086	1.48	0.36	0.75	0.86
16	B₂	3331	3032	5.01	83.36	0.75	0.86
17	B₂	1717	1563	0.28	0.00	0.75	0.86
18	B₂	1390	1266	17.09	1.07	0.75	0.86
19	B₂	1199	1092	0.35	5.12	0.75	0.86
20	B₂	898	818	2.30	0.03	0.75	0.86
21	B₂	676	616	0.44	4.03	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.906
C2	1.282	-0.444
C3	-1.282	-0.444
C4	0.720	-1.659
C5	-0.720	-1.659
H6	2.327	-0.220
H7	-2.327	-0.220
H8	1.295	-2.564
H9	-1.295	-2.564

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8614	1.8614	2.6637	2.6637	2.5851	2.5851	3.7038	3.7038
C2	1.8614		2.5636	1.3384	2.3416	1.0689	3.6157	2.1203	3.3371
C3	1.8614	2.5636		2.3416	1.3384	3.6157	1.0689	3.3371	2.1203
C4	2.6637	1.3384	2.3416		1.4401	2.1567	3.3695	1.0727	2.2093
C5	2.6637	2.3416	1.3384	1.4401		3.3695	2.1567	2.2093	1.0727
H6	2.5851	1.0689	3.6157	2.1567	3.3695		4.6539	2.5610	4.3144
H7	2.5851	3.6157	1.0689	3.3695	2.1567	4.6539		4.3144	2.5610
H8	3.7038	2.1203	3.3371	1.0727	2.2093	2.5610	4.3144		2.5903
H9	3.7038	3.3371	2.1203	2.2093	1.0727	4.3144	2.5610	2.5903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.664	Se1	C2	H6	121.440
Se1	C3	C5	111.664	Se1	C3	H7	121.440
C2	Se1	C3	87.042	C2	C4	C5	114.815
C2	C4	H8	122.763	C3	C5	C4	114.815
C3	C5	H9	122.763	C4	C2	H6	126.896
C4	C5	H9	122.422	C5	C3	H7	126.896
C5	C4	H8	122.422

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/aug-cc-pVTZ

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	-0.049
2	C	-0.586
3	C	-0.586
4	C	-0.410
5	C	-0.410
6	H	0.576
7	H	0.576
8	H	0.444
9	H	0.444

<r²>	142.311
(<r²>)^1/2	11.929

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)