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	hartrees
Energy at 0K	-2551.547833
Energy at 298.15K	-2551.550629
HF Energy	-2551.547833
Nuclear repulsion energy	315.368838

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	3086	3.83	217.22	0.24	0.38
2	A₁	3357	3040	10.41	135.93	0.26	0.41
3	A₁	1589	1439	23.86	44.28	0.20	0.34
4	A₁	1502	1360	0.00	4.35	0.38	0.55
5	A₁	1196	1083	4.41	10.42	0.35	0.52
6	A₁	1084	982	0.62	7.72	0.13	0.23
7	A₁	843	764	25.44	13.73	0.10	0.18
8	A₁	508	460	0.07	5.73	0.28	0.44
9	A₂	1069	968	0.00	1.73	0.75	0.86
10	A₂	812	735	0.00	2.29	0.75	0.86
11	A₂	597	541	0.00	0.06	0.75	0.86
12	B₁	1050	951	0.77	0.00	0.75	0.86
13	B₁	810	733	107.03	1.02	0.75	0.86
14	B₁	436	394	0.87	2.32	0.75	0.86
15	B₂	3405	3084	2.96	0.58	0.75	0.86
16	B₂	3341	3025	7.33	88.10	0.75	0.86
17	B₂	1728	1565	0.20	0.19	0.75	0.86
18	B₂	1391	1259	14.40	0.73	0.75	0.86
19	B₂	1203	1089	0.42	7.21	0.75	0.86
20	B₂	901	816	1.89	0.02	0.75	0.86
21	B₂	708	641	0.22	4.20	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.896
C2	1.276	-0.429
C3	-1.276	-0.429
C4	0.720	-1.648
C5	-0.720	-1.648
H6	2.323	-0.206
H7	-2.323	-0.206
H8	1.296	-2.556
H9	-1.296	-2.556

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8395	1.8395	2.6440	2.6440	2.5709	2.5709	3.6864	3.6864
C2	1.8395		2.5526	1.3405	2.3390	1.0702	3.6062	2.1265	3.3373
C3	1.8395	2.5526		2.3390	1.3405	3.6062	1.0702	3.3373	2.1265
C4	2.6440	1.3405	2.3390		1.4393	2.1568	3.3673	1.0745	2.2102
C5	2.6440	2.3390	1.3405	1.4393		3.3673	2.1568	2.2102	1.0745
H6	2.5709	1.0702	3.6062	2.1568	3.3673		4.6459	2.5643	4.3146
H7	2.5709	3.6062	1.0702	3.3673	2.1568	4.6459		4.3146	2.5643
H8	3.6864	2.1265	3.3373	1.0745	2.2102	2.5643	4.3146		2.5916
H9	3.6864	3.3373	2.1265	2.2102	1.0745	4.3146	2.5643	2.5916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.530	Se1	C2	H6	121.899
Se1	C3	C5	111.530	Se1	C3	H7	121.899
C2	Se1	C3	87.868	C2	C4	C5	114.536
C2	C4	H8	123.039	C3	C5	C4	114.536
C3	C5	H9	123.039	C4	C2	H6	126.571
C4	C5	H9	122.424	C5	C3	H7	126.571
C5	C4	H8	122.424

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/6-31G(2df,p)

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	0.294
2	C	-0.365
3	C	-0.365
4	C	-0.107
5	C	-0.107
6	H	0.174
7	H	0.174
8	H	0.151
9	H	0.151

<r²>	140.279
(<r²>)^1/2	11.844

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)