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	hartrees
Energy at 0K	-2543.901271
Energy at 298.15K	-2543.903826
HF Energy	-2543.901271
Nuclear repulsion energy	311.099489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3158	2.81
2	A₁	3251	3120	1.67
3	A₁	1470	1411	18.12
4	A₁	1403	1347	0.61
5	A₁	1145	1099	3.97
6	A₁	1046	1004	2.41
7	A₁	802	769	22.59
8	A₁	483	464	0.01
9	A₂	966	927	0.00
10	A₂	723	694	0.00
11	A₂	573	550	0.00
12	B₁	929	892	0.09
13	B₁	735	705	159.80
14	B₁	414	398	2.84
15	B₂	3287	3154	0.10
16	B₂	3236	3106	2.82
17	B₂	1576	1513	0.12
18	B₂	1314	1261	21.89
19	B₂	1138	1092	2.16
20	B₂	870	835	1.00
21	B₂	663	636	0.80

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.289	-0.440
C3	-1.289	-0.440
C4	0.717	-1.679
C5	-0.717	-1.679
H6	2.343	-0.203
H7	-2.343	-0.203
H8	1.301	-2.591
H9	-1.301	-2.591

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8676	1.8676	2.6879	2.6879	2.5947	2.5947	3.7366	3.7366
C2	1.8676		2.5779	1.3647	2.3578	1.0803	3.6397	2.1516	3.3667
C3	1.8676	2.5779		2.3578	1.3647	3.6397	1.0803	3.3667	2.1516
C4	2.6879	1.3647	2.3578		1.4340	2.1958	3.3973	1.0831	2.2144
C5	2.6879	2.3578	1.3647	1.4340		3.3973	2.1958	2.2144	1.0831
H6	2.5947	1.0803	3.6397	2.1958	3.3973		4.6861	2.6058	4.3566
H7	2.5947	3.6397	1.0803	3.3973	2.1958	4.6861		4.3566	2.6058
H8	3.7366	2.1516	3.3667	1.0831	2.2144	2.6058	4.3566		2.6012
H9	3.7366	3.3667	2.1516	2.2144	1.0831	4.3566	2.6058	2.6012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.579	Se1	C2	H6	120.991
Se1	C3	C5	111.579	Se1	C3	H7	120.991
C2	Se1	C3	87.288	C2	C4	C5	114.776
C2	C4	H8	122.620	C3	C5	C4	114.776
C3	C5	H9	122.620	C4	C2	H6	127.429
C4	C5	H9	122.603	C5	C3	H7	127.429
C5	C4	H8	122.603

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/3-21G*

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	0.255
2	C	-0.355
3	C	-0.355
4	C	-0.241
5	C	-0.241
6	H	0.241
7	H	0.241
8	H	0.228
9	H	0.228

<r²>	143.306
(<r²>)^1/2	11.971

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)