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	hartrees
Energy at 0K	-2555.884955
Energy at 298.15K	-2555.887430
HF Energy	-2555.884955
Nuclear repulsion energy	312.385301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3137	1.79
2	A₁	3219	3092	5.22
3	A₁	1489	1430	19.44
4	A₁	1383	1328	1.42
5	A₁	1101	1057	3.11
6	A₁	1047	1006	3.17
7	A₁	785	754	22.13
8	A₁	468	450	0.04
9	A₂	929	892	0.00
10	A₂	691	664	0.00
11	A₂	557	535	0.00
12	B₁	891	855	0.01
13	B₁	714	685	138.96
14	B₁	407	391	2.53
15	B₂	3264	3135	0.18
16	B₂	3205	3078	3.81
17	B₂	1583	1520	0.18
18	B₂	1268	1218	20.52
19	B₂	1105	1061	1.86
20	B₂	841	807	1.22
21	B₂	646	621	1.07

Atom	y (Å)	z (Å)
Se1	0.000	0.907
C2	1.284	-0.438
C3	-1.284	-0.438
C4	0.713	-1.671
C5	-0.713	-1.671
H6	2.336	-0.194
H7	-2.336	-0.194
H8	1.300	-2.582
H9	-1.300	-2.582

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8597	1.8597	2.6752	2.6752	2.5830	2.5830	3.7240	3.7240
C2	1.8597		2.5683	1.3590	2.3475	1.0800	3.6287	2.1447	3.3582
C3	1.8597	2.5683		2.3475	1.3590	3.6287	1.0800	3.3582	2.1447
C4	2.6752	1.3590	2.3475		1.4265	2.1944	3.3883	1.0839	2.2099
C5	2.6752	2.3475	1.3590	1.4265		3.3883	2.1944	2.2099	1.0839
H6	2.5830	1.0800	3.6287	2.1944	3.3883		4.6727	2.6033	4.3504
H7	2.5830	3.6287	1.0800	3.3883	2.1944	4.6727		4.3504	2.6033
H8	3.7240	2.1447	3.3582	1.0839	2.2099	2.6033	4.3504		2.6001
H9	3.7240	3.3582	2.1447	2.2099	1.0839	4.3504	2.6033	2.6001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.486	Se1	C2	H6	120.640
Se1	C3	C5	111.486	Se1	C3	H7	120.640
C2	Se1	C3	87.346	C2	C4	C5	114.841
C2	C4	H8	122.382	C3	C5	C4	114.841
C3	C5	H9	122.382	C4	C2	H6	127.874
C4	C5	H9	122.777	C5	C3	H7	127.874
C5	C4	H8	122.777

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/6-311G**

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	0.200
2	C	-0.244
3	C	-0.244
4	C	-0.115
5	C	-0.115
6	H	0.144
7	H	0.144
8	H	0.114
9	H	0.114

<r²>	142.550
(<r²>)^1/2	11.939

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)