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	hartrees
Energy at 0K	-2556.416860
Energy at 298.15K	-2556.419339
HF Energy	-2556.416860
Nuclear repulsion energy	312.686348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3127	1.68
2	A₁	3204	3081	5.23
3	A₁	1474	1417	17.57
4	A₁	1378	1325	1.94
5	A₁	1099	1057	2.54
6	A₁	1042	1002	2.95
7	A₁	783	753	19.93
8	A₁	466	448	0.01
9	A₂	932	896	0.00
10	A₂	693	666	0.00
11	A₂	559	537	0.00
12	B₁	894	859	0.01
13	B₁	714	686	125.82
14	B₁	408	392	2.13
15	B₂	3250	3125	0.17
16	B₂	3190	3067	3.48
17	B₂	1570	1510	0.32
18	B₂	1269	1221	18.93
19	B₂	1102	1059	1.37
20	B₂	838	806	1.19
21	B₂	646	622	0.99

Atom	y (Å)	z (Å)
Se1	0.000	0.907
C2	1.283	-0.437
C3	-1.283	-0.437
C4	0.712	-1.669
C5	-0.712	-1.669
H6	2.335	-0.197
H7	-2.335	-0.197
H8	1.298	-2.580
H9	-1.298	-2.580

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8581	1.8581	2.6722	2.6722	2.5822	2.5822	3.7198	3.7198
C2	1.8581		2.5669	1.3578	2.3454	1.0784	3.6261	2.1426	3.3544
C3	1.8581	2.5669		2.3454	1.3578	3.6261	1.0784	3.3544	2.1426
C4	2.6722	1.3578	2.3454		1.4247	2.1908	3.3841	1.0825	2.2066
C5	2.6722	2.3454	1.3578	1.4247		3.3841	2.1908	2.2066	1.0825
H6	2.5822	1.0784	3.6261	2.1908	3.3841		4.6693	2.5988	4.3442
H7	2.5822	3.6261	1.0784	3.3841	2.1908	4.6693		4.3442	2.5988
H8	3.7198	2.1426	3.3544	1.0825	2.2066	2.5988	4.3442		2.5952
H9	3.7198	3.3544	2.1426	2.2066	1.0825	4.3442	2.5988	2.5952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.440	Se1	C2	H6	120.806
Se1	C3	C5	111.440	Se1	C3	H7	120.806
C2	Se1	C3	87.377	C2	C4	C5	114.872
C2	C4	H8	122.400	C3	C5	C4	114.872
C3	C5	H9	122.400	C4	C2	H6	127.754
C4	C5	H9	122.729	C5	C3	H7	127.754
C5	C4	H8	122.729

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/cc-pVTZ

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	0.211
2	C	-0.228
3	C	-0.228
4	C	-0.117
5	C	-0.117
6	H	0.120
7	H	0.120
8	H	0.120
9	H	0.120

<r²>	142.294
(<r²>)^1/2	11.929

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)