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	hartrees
Energy at 0K	-2556.555281
Energy at 298.15K	-2556.557766
HF Energy	-2556.555281
Nuclear repulsion energy	312.580093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3124	1.52
2	A₁	3228	3079	3.72
3	A₁	1486	1418	20.13
4	A₁	1389	1325	1.83
5	A₁	1111	1060	3.45
6	A₁	1049	1001	3.11
7	A₁	784	748	23.60
8	A₁	468	447	0.06
9	A₂	931	889	0.00
10	A₂	699	667	0.00
11	A₂	556	531	0.00
12	B₁	899	858	0.02
13	B₁	718	685	138.63
14	B₁	407	388	2.40
15	B₂	3272	3122	0.00
16	B₂	3214	3066	3.21
17	B₂	1584	1511	0.47
18	B₂	1278	1219	21.25
19	B₂	1114	1063	2.20
20	B₂	844	806	1.36
21	B₂	643	613	1.03

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.283	-0.439
C3	-1.283	-0.439
C4	0.712	-1.669
C5	-0.712	-1.669
H6	2.334	-0.199
H7	-2.334	-0.199
H8	1.297	-2.580
H9	-1.297	-2.580

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8597	1.8597	2.6737	2.6737	2.5834	2.5834	3.7210	3.7210
C2	1.8597		2.5657	1.3564	2.3443	1.0783	3.6250	2.1412	3.3527
C3	1.8597	2.5657		2.3443	1.3564	3.6250	1.0783	3.3527	2.1412
C4	2.6737	1.3564	2.3443		1.4250	2.1889	3.3829	1.0821	2.2063
C5	2.6737	2.3443	1.3564	1.4250		3.3829	2.1889	2.2063	1.0821
H6	2.5834	1.0783	3.6250	2.1889	3.3829		4.6685	2.5968	4.3422
H7	2.5834	3.6250	1.0783	3.3829	2.1889	4.6685		4.3422	2.5968
H8	3.7210	2.1412	3.3527	1.0821	2.2063	2.5968	4.3422		2.5942
H9	3.7210	3.3527	2.1412	2.2063	1.0821	4.3422	2.5968	2.5942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.517	Se1	C2	H6	120.785
Se1	C3	C5	111.517	Se1	C3	H7	120.785
C2	Se1	C3	87.233	C2	C4	C5	114.867
C2	C4	H8	122.432	C3	C5	C4	114.867
C3	C5	H9	122.432	C4	C2	H6	127.699
C4	C5	H9	122.702	C5	C3	H7	127.699
C5	C4	H8	122.702

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/TZVP

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	0.123
2	C	-0.204
3	C	-0.204
4	C	-0.152
5	C	-0.152
6	H	0.167
7	H	0.167
8	H	0.128
9	H	0.128

<r²>	142.469
(<r²>)^1/2	11.936

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)