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	hartrees
Energy at 0K	-2556.607291
Energy at 298.15K	-2556.609756
HF Energy	-2556.607291
Nuclear repulsion energy	312.685740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3154	2.11
2	A₁	3242	3116	4.13
3	A₁	1513	1454	18.30
4	A₁	1385	1331	1.28
5	A₁	1086	1044	2.29
6	A₁	1050	1009	3.11
7	A₁	784	754	20.61
8	A₁	466	448	0.03
9	A₂	930	894	0.00
10	A₂	690	663	0.00
11	A₂	556	534	0.00
12	B₁	891	856	0.15
13	B₁	714	686	109.10
14	B₁	405	389	2.57
15	B₂	3279	3152	0.05
16	B₂	3228	3102	3.86
17	B₂	1599	1537	0.53
18	B₂	1256	1208	18.81
19	B₂	1093	1051	1.50
20	B₂	828	796	1.36
21	B₂	656	631	0.75

Atom	y (Å)	z (Å)
Se1	0.000	0.906
C2	1.281	-0.433
C3	-1.281	-0.433
C4	0.713	-1.671
C5	-0.713	-1.671
H6	2.340	-0.191
H7	-2.340	-0.191
H8	1.305	-2.585
H9	-1.305	-2.585

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8535	1.8535	2.6735	2.6735	2.5845	2.5845	3.7266	3.7266
C2	1.8535		2.5626	1.3614	2.3471	1.0861	3.6295	2.1514	3.3639
C3	1.8535	2.5626		2.3471	1.3614	3.6295	1.0861	3.3639	2.1514
C4	2.6735	1.3614	2.3471		1.4265	2.1989	3.3928	1.0888	2.2154
C5	2.6735	2.3471	1.3614	1.4265		3.3928	2.1989	2.2154	1.0888
H6	2.5845	1.0861	3.6295	2.1989	3.3928		4.6802	2.6078	4.3605
H7	2.5845	3.6295	1.0861	3.3928	2.1989	4.6802		4.3605	2.6078
H8	3.7266	2.1514	3.3639	1.0888	2.2154	2.6078	4.3605		2.6096
H9	3.7266	3.3639	2.1514	2.2154	1.0888	4.3605	2.6078	2.6096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.608	Se1	C2	H6	120.850
Se1	C3	C5	111.608	Se1	C3	H7	120.850
C2	Se1	C3	87.462	C2	C4	C5	114.661
C2	C4	H8	122.430	C3	C5	C4	114.661
C3	C5	H9	122.430	C4	C2	H6	127.542
C4	C5	H9	122.909	C5	C3	H7	127.542
C5	C4	H8	122.909

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B1B95/cc-pVDZ

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	0.236
2	C	-0.188
3	C	-0.188
4	C	0.038
5	C	0.038
6	H	0.032
7	H	0.032
8	H	0.000
9	H	0.000

<r²>	142.238
(<r²>)^1/2	11.926

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)