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	hartrees
Energy at 0K	-2553.627675
Energy at 298.15K	-2553.630415
HF Energy	-2553.627675
Nuclear repulsion energy	313.511300

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	3390	3080	3.42	218.87	0.23	0.37
2	A₁	3344	3039	7.71	136.26	0.28	0.44
3	A₁	1584	1439	29.03	79.96	0.12	0.21
4	A₁	1493	1356	0.80	5.88	0.15	0.26
5	A₁	1194	1085	3.81	13.17	0.15	0.26
6	A₁	1077	979	0.97	13.69	0.11	0.20
7	A₁	816	742	27.70	16.30	0.06	0.11
8	A₁	492	447	0.20	6.08	0.19	0.33
9	A₂	1058	961	0.00	1.07	0.75	0.86
10	A₂	798	725	0.00	0.42	0.75	0.86
11	A₂	586	533	0.00	0.38	0.75	0.86
12	B₁	1039	944	0.11	1.67	0.75	0.86
13	B₁	790	718	142.04	0.10	0.75	0.86
14	B₁	427	388	0.95	1.44	0.75	0.86
15	B₂	3387	3078	1.33	0.36	0.75	0.86
16	B₂	3329	3025	4.99	82.66	0.75	0.86
17	B₂	1715	1558	0.19	0.01	0.75	0.86
18	B₂	1390	1263	17.02	1.06	0.75	0.86
19	B₂	1199	1090	0.38	5.06	0.75	0.86
20	B₂	895	814	2.21	0.11	0.75	0.86
21	B₂	677	616	0.44	4.15	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.281	-0.442
C3	-1.281	-0.442
C4	0.720	-1.658
C5	-0.720	-1.658
H6	2.326	-0.218
H7	-2.326	-0.218
H8	1.295	-2.563
H9	-1.295	-2.563

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8589	1.8589	2.6616	2.6616	2.5828	2.5828	3.7021	3.7021
C2	1.8589		2.5618	1.3385	2.3410	1.0691	3.6141	2.1209	3.3369
C3	1.8589	2.5618		2.3410	1.3385	3.6141	1.0691	3.3369	2.1209
C4	2.6616	1.3385	2.3410		1.4399	2.1571	3.3693	1.0729	2.2094
C5	2.6616	2.3410	1.3385	1.4399		3.3693	2.1571	2.2094	1.0729
H6	2.5828	1.0691	3.6141	2.1571	3.3693		4.6523	2.5621	4.3147
H7	2.5828	3.6141	1.0691	3.3693	2.1571	4.6523		4.3147	2.5621
H8	3.7021	2.1209	3.3369	1.0729	2.2094	2.5621	4.3147		2.5905
H9	3.7021	3.3369	2.1209	2.2094	1.0729	4.3147	2.5621	2.5905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.666	Se1	C2	H6	121.424
Se1	C3	C5	111.666	Se1	C3	H7	121.424
C2	Se1	C3	87.111	C2	C4	C5	114.778
C2	C4	H8	122.796	C3	C5	C4	114.778
C3	C5	H9	122.796	C4	C2	H6	126.910
C4	C5	H9	122.426	C5	C3	H7	126.910
C5	C4	H8	122.426

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/6-311+G(3df,2p)

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	0.261
2	C	-0.250
3	C	-0.250
4	C	-0.159
5	C	-0.159
6	H	0.151
7	H	0.151
8	H	0.127
9	H	0.127

<r²>	142.142
(<r²>)^1/2	11.922

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)