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	hartrees
Energy at 0K	-2544.185505
Energy at 298.15K	-2544.188088
HF Energy	-2544.185505
Nuclear repulsion energy	308.069517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3176	1.75
2	A₁	3233	3120	4.12
3	A₁	1471	1420	20.66
4	A₁	1408	1358	0.65
5	A₁	1146	1106	3.40
6	A₁	1028	992	1.76
7	A₁	780	753	20.89
8	A₁	482	465	0.19
9	A₂	1011	975	0.00
10	A₂	752	726	0.00
11	A₂	591	571	0.00
12	B₁	969	935	4.41
13	B₁	753	727	155.08
14	B₁	415	400	1.83
15	B₂	3287	3172	0.57
16	B₂	3218	3105	3.98
17	B₂	1584	1528	0.00
18	B₂	1327	1281	21.07
19	B₂	1139	1099	2.14
20	B₂	872	842	1.09
21	B₂	621	599	0.34

Atom	y (Å)	z (Å)
Se1	0.000	0.927
C2	1.297	-0.461
C3	-1.297	-0.461
C4	0.720	-1.692
C5	-0.720	-1.692
H6	2.351	-0.240
H7	-2.351	-0.240
H8	1.301	-2.605
H9	-1.301	-2.605

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9000	1.9000	2.7165	2.7165	2.6249	2.6249	3.7644	3.7644
C2	1.9000		2.5935	1.3588	2.3628	1.0773	3.6545	2.1439	3.3679
C3	1.9000	2.5935		2.3628	1.3588	3.6545	1.0773	3.3679	2.1439
C4	2.7165	1.3588	2.3628		1.4407	2.1834	3.3974	1.0821	2.2178
C5	2.7165	2.3628	1.3588	1.4407		3.3974	2.1834	2.2178	1.0821
H6	2.6249	1.0773	3.6545	2.1834	3.3974		4.7022	2.5881	4.3508
H7	2.6249	3.6545	1.0773	3.3974	2.1834	4.7022		4.3508	2.5881
H8	3.7644	2.1439	3.3679	1.0821	2.2178	2.5881	4.3508		2.6012
H9	3.7644	3.3679	2.1439	2.2178	1.0821	4.3508	2.5881	2.6012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.864	Se1	C2	H6	121.178
Se1	C3	C5	111.864	Se1	C3	H7	121.178
C2	Se1	C3	86.077	C2	C4	C5	115.098
C2	C4	H8	122.476	C3	C5	C4	115.098
C3	C5	H9	122.476	C4	C2	H6	126.959
C4	C5	H9	122.426	C5	C3	H7	126.959
C5	C4	H8	122.426

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYPultrafine/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	0.620
2	C	-0.578
3	C	-0.578
4	C	-0.145
5	C	-0.145
6	H	0.220
7	H	0.220
8	H	0.193
9	H	0.193

<r²>	145.840
(<r²>)^1/2	12.076

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)