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	hartrees
Energy at 0K	-2556.308698
Energy at 298.15K	-2556.311126
HF Energy	-2556.308698
Nuclear repulsion energy	311.232914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3245	2.02
2	A₁	3197	3197	9.57
3	A₁	1465	1465	15.21
4	A₁	1375	1375	3.08
5	A₁	1103	1103	2.76
6	A₁	1039	1039	2.82
7	A₁	771	771	20.25
8	A₁	460	460	0.04
9	A₂	918	918	0.00
10	A₂	683	683	0.00
11	A₂	547	547	0.00
12	B₁	880	880	0.05
13	B₁	713	713	132.88
14	B₁	399	399	2.57
15	B₂	3243	3243	1.79
16	B₂	3182	3182	5.13
17	B₂	1558	1558	0.30
18	B₂	1268	1268	21.28
19	B₂	1106	1106	1.32
20	B₂	832	832	1.18
21	B₂	634	634	0.89

Atom	y (Å)	z (Å)
Se1	0.000	0.911
C2	1.289	-0.440
C3	-1.289	-0.440
C4	0.715	-1.678
C5	-0.715	-1.678
H6	2.341	-0.196
H7	-2.341	-0.196
H8	1.302	-2.589
H9	-1.302	-2.589

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8678	1.8678	2.6862	2.6862	2.5893	2.5893	3.7349	3.7349
C2	1.8678		2.5778	1.3640	2.3553	1.0799	3.6379	2.1486	3.3662
C3	1.8678	2.5778		2.3553	1.3640	3.6379	1.0799	3.3662	2.1486
C4	2.6862	1.3640	2.3553		1.4302	2.1999	3.3963	1.0841	2.2137
C5	2.6862	2.3553	1.3640	1.4302		3.3963	2.1999	2.2137	1.0841
H6	2.5893	1.0799	3.6379	2.1999	3.3963		4.6815	2.6089	4.3590
H7	2.5893	3.6379	1.0799	3.3963	2.1999	4.6815		4.3590	2.6089
H8	3.7349	2.1486	3.3662	1.0841	2.2137	2.6089	4.3590		2.6048
H9	3.7349	3.3662	2.1486	2.2137	1.0841	4.3590	2.6089	2.6048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.487	Se1	C2	H6	120.533
Se1	C3	C5	111.487	Se1	C3	H7	120.533
C2	Se1	C3	87.270	C2	C4	C5	114.879
C2	C4	H8	122.319	C3	C5	C4	114.879
C3	C5	H9	122.319	C4	C2	H6	127.981
C4	C5	H9	122.803	C5	C3	H7	127.981
C5	C4	H8	122.803

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/6-311G**

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	0.194
2	C	-0.233
3	C	-0.233
4	C	-0.097
5	C	-0.097
6	H	0.132
7	H	0.132
8	H	0.100
9	H	0.100

<r²>	143.378
(<r²>)^1/2	11.974

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)