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	hartrees
Energy at 0K	-2556.723746
Energy at 298.15K	-2556.726231
HF Energy	-2556.723746
Nuclear repulsion energy	314.016218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3270	1.46
2	A₁	3223	3223	5.27
3	A₁	1487	1487	18.55
4	A₁	1388	1388	2.31
5	A₁	1098	1098	2.39
6	A₁	1049	1049	2.56
7	A₁	790	790	20.18
8	A₁	467	467	0.00
9	A₂	945	945	0.00
10	A₂	705	705	0.00
11	A₂	560	560	0.00
12	B₁	909	909	0.01
13	B₁	722	722	124.68
14	B₁	408	408	2.20
15	B₂	3268	3268	0.12
16	B₂	3209	3209	3.38
17	B₂	1585	1585	0.67
18	B₂	1274	1274	17.07
19	B₂	1103	1103	1.17
20	B₂	836	836	1.21
21	B₂	658	658	0.95

Atom	y (Å)	z (Å)
Se1	0.000	0.902
C2	1.277	-0.433
C3	-1.277	-0.433
C4	0.710	-1.663
C5	-0.710	-1.663
H6	2.326	-0.194
H7	-2.326	-0.194
H8	1.296	-2.570
H9	-1.296	-2.570

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8481	1.8481	2.6617	2.6617	2.5715	2.5715	3.7059	3.7059
C2	1.8481		2.5546	1.3539	2.3371	1.0755	3.6111	2.1365	3.3443
C3	1.8481	2.5546		2.3371	1.3539	3.6111	1.0755	3.3443	2.1365
C4	2.6617	1.3539	2.3371		1.4206	2.1833	3.3727	1.0794	2.2014
C5	2.6617	2.3371	1.3539	1.4206		3.3727	2.1833	2.2014	1.0794
H6	2.5715	1.0755	3.6111	2.1833	3.3727		4.6517	2.5892	4.3310
H7	2.5715	3.6111	1.0755	3.3727	2.1833	4.6517		4.3310	2.5892
H8	3.7059	2.1365	3.3443	1.0794	2.2014	2.5892	4.3310		2.5912
H9	3.7059	3.3443	2.1365	2.2014	1.0794	4.3310	2.5892	2.5912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.523	Se1	C2	H6	120.878
Se1	C3	C5	111.523	Se1	C3	H7	120.878
C2	Se1	C3	87.440	C2	C4	C5	114.758
C2	C4	H8	122.404	C3	C5	C4	114.758
C3	C5	H9	122.404	C4	C2	H6	127.599
C4	C5	H9	122.839	C5	C3	H7	127.599
C5	C4	H8	122.839

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B1B95/daug-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	-0.251
2	C	-1.305
3	C	-1.305
4	C	-0.574
5	C	-0.574
6	H	1.252
7	H	1.252
8	H	0.753
9	H	0.753

<r²>	141.474
(<r²>)^1/2	11.894

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)