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	hartrees
Energy at 0K	-2554.301357
Energy at 298.15K	-2554.303856
HF Energy	-2554.301357
Nuclear repulsion energy	313.301744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3139	1.79
2	A₁	3249	3091	5.85
3	A₁	1506	1433	17.20
4	A₁	1400	1332	1.36
5	A₁	1113	1059	3.23
6	A₁	1056	1005	2.86
7	A₁	787	749	20.75
8	A₁	467	445	0.08
9	A₂	956	910	0.00
10	A₂	709	675	0.00
11	A₂	569	542	0.00
12	B₁	913	869	0.23
13	B₁	736	700	115.11
14	B₁	412	392	2.17
15	B₂	3297	3137	0.26
16	B₂	3234	3077	4.42
17	B₂	1599	1522	0.07
18	B₂	1282	1220	19.57
19	B₂	1114	1060	1.02
20	B₂	840	799	1.16
21	B₂	647	616	0.62

Atom	y (Å)	z (Å)
Se1	0.000	0.903
C2	1.282	-0.430
C3	-1.282	-0.430
C4	0.714	-1.667
C5	-0.714	-1.667
H6	2.335	-0.192
H7	-2.335	-0.192
H8	1.301	-2.577
H9	-1.301	-2.577

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8491	1.8491	2.6666	2.6666	2.5792	2.5792	3.7153	3.7153
C2	1.8491		2.5646	1.3616	2.3482	1.0795	3.6255	2.1479	3.3595
C3	1.8491	2.5646		2.3482	1.3616	3.6255	1.0795	3.3595	2.1479
C4	2.6666	1.3616	2.3482		1.4271	2.1920	3.3868	1.0837	2.2107
C5	2.6666	2.3482	1.3616	1.4271		3.3868	2.1920	2.2107	1.0837
H6	2.5792	1.0795	3.6255	2.1920	3.3868		4.6707	2.6001	4.3488
H7	2.5792	3.6255	1.0795	3.3868	2.1920	4.6707		4.3488	2.6001
H8	3.7153	2.1479	3.3595	1.0837	2.2107	2.6001	4.3488		2.6018
H9	3.7153	3.3595	2.1479	2.2107	1.0837	4.3488	2.6001	2.6018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.404	Se1	C2	H6	121.194
Se1	C3	C5	111.404	Se1	C3	H7	121.194
C2	Se1	C3	87.812	C2	C4	C5	114.690
C2	C4	H8	122.491	C3	C5	C4	114.690
C3	C5	H9	122.491	C4	C2	H6	127.402
C4	C5	H9	122.819	C5	C3	H7	127.402
C5	C4	H8	122.819

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/6-31G**

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	0.111
2	C	-0.242
3	C	-0.242
4	C	-0.106
5	C	-0.106
6	H	0.158
7	H	0.158
8	H	0.134
9	H	0.134

<r²>	141.503
(<r²>)^1/2	11.896

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)