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	hartrees
Energy at 0K	-2552.072310
Energy at 298.15K	-2552.074776
HF Energy	-2551.388340
Nuclear repulsion energy	311.322903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3322	3102	2.37
2	A₁	3280	3063	6.83
3	A₁	1510	1410	23.47
4	A₁	1422	1328	1.79
5	A₁	1137	1062	4.09
6	A₁	1056	986	1.26
7	A₁	786	734	23.65
8	A₁	467	437	0.17
9	A₂	886	827	0.00
10	A₂	707	660	0.00
11	A₂	525	490	0.00
12	B₁	905	845	0.13
13	B₁	724	676	145.18
14	B₁	425	397	1.67
15	B₂	3319	3100	1.66
16	B₂	3266	3050	4.20
17	B₂	1609	1503	0.61
18	B₂	1313	1226	18.30
19	B₂	1139	1064	0.98
20	B₂	843	787	0.93
21	B₂	636	594	0.74

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.284	-0.438
C3	-1.284	-0.438
C4	0.720	-1.681
C5	-0.720	-1.681
H6	2.336	-0.202
H7	-2.336	-0.202
H8	1.307	-2.589
H9	-1.307	-2.589

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8630	1.8630	2.6906	2.6906	2.5882	2.5882	3.7368	3.7368
C2	1.8630		2.5689	1.3654	2.3584	1.0781	3.6285	2.1517	3.3678
C3	1.8630	2.5689		2.3584	1.3654	3.6285	1.0781	3.3678	2.1517
C4	2.6906	1.3654	2.3584		1.4394	2.1912	3.3952	1.0815	2.2205
C5	2.6906	2.3584	1.3654	1.4394		3.3952	2.1912	2.2205	1.0815
H6	2.5882	1.0781	3.6285	2.1912	3.3952		4.6728	2.6001	4.3556
H7	2.5882	3.6285	1.0781	3.3952	2.1912	4.6728		4.3556	2.6001
H8	3.7368	2.1517	3.3678	1.0815	2.2205	2.6001	4.3556		2.6130
H9	3.7368	3.3678	2.1517	2.2205	1.0815	4.3556	2.6001	2.6130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.980	Se1	C2	H6	120.948
Se1	C3	C5	111.980	Se1	C3	H7	120.948
C2	Se1	C3	87.175	C2	C4	C5	114.432
C2	C4	H8	122.706	C3	C5	C4	114.432
C3	C5	H9	122.706	C4	C2	H6	127.071
C4	C5	H9	122.862	C5	C3	H7	127.071
C5	C4	H8	122.862

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: CCSD/6-31+G**

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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All results from a given calculation for C4H4Se (selenophene)

using model chemistry: CCSD/6-31+G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)