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	hartrees
Energy at 0K	-2556.502123
Energy at 298.15K	-2556.504625
HF Energy	-2556.502123
Nuclear repulsion energy	311.813799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3278	1.57
2	A₁	3235	3235	4.34
3	A₁	1492	1492	18.44
4	A₁	1382	1382	2.17
5	A₁	1097	1097	2.19
6	A₁	1047	1047	2.97
7	A₁	785	785	20.84
8	A₁	467	467	0.02
9	A₂	942	942	0.00
10	A₂	703	703	0.00
11	A₂	560	560	0.00
12	B₁	901	901	0.00
13	B₁	721	721	132.38
14	B₁	406	406	1.97
15	B₂	3276	3276	0.05
16	B₂	3221	3221	3.24
17	B₂	1579	1579	0.89
18	B₂	1265	1265	17.94
19	B₂	1100	1100	1.35
20	B₂	837	837	1.19
21	B₂	648	648	0.94

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.286	-0.436
C3	-1.286	-0.436
C4	0.715	-1.675
C5	-0.715	-1.675
H6	2.343	-0.191
H7	-2.343	-0.191
H8	1.305	-2.589
H9	-1.305	-2.589

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8603	1.8603	2.6810	2.6810	2.5883	2.5883	3.7334	3.7334
C2	1.8603		2.5719	1.3648	2.3537	1.0848	3.6371	2.1535	3.3693
C3	1.8603	2.5719		2.3537	1.3648	3.6371	1.0848	3.3693	2.1535
C4	2.6810	1.3648	2.3537		1.4297	2.2028	3.3988	1.0880	2.2174
C5	2.6810	2.3537	1.3648	1.4297		3.3988	2.2028	2.2174	1.0880
H6	2.5883	1.0848	3.6371	2.2028	3.3988		4.6858	2.6125	4.3657
H7	2.5883	3.6371	1.0848	3.3988	2.2028	4.6858		4.3657	2.6125
H8	3.7334	2.1535	3.3693	1.0880	2.2174	2.6125	4.3657		2.6109
H9	3.7334	3.3693	2.1535	2.2174	1.0880	4.3657	2.6125	2.6109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.536	Se1	C2	H6	120.715
Se1	C3	C5	111.536	Se1	C3	H7	120.715
C2	Se1	C3	87.458	C2	C4	C5	114.735
C2	C4	H8	122.390	C3	C5	C4	114.735
C3	C5	H9	122.390	C4	C2	H6	127.750
C4	C5	H9	122.875	C5	C3	H7	127.750
C5	C4	H8	122.875

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/daug-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	0.235
2	C	-0.438
3	C	-0.438
4	C	1.734
5	C	1.734
6	H	-0.604
7	H	-0.604
8	H	-0.809
9	H	-0.809

<r²>	143.225
(<r²>)^1/2	11.968

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)