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	hartrees
Energy at 0K	-2556.364905
Energy at 298.15K	-2556.367362
HF Energy	-2556.364905
Nuclear repulsion energy	312.000494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3141	1.45
2	A₁	3210	3095	4.22
3	A₁	1475	1422	19.16
4	A₁	1379	1330	2.14
5	A₁	1106	1066	3.23
6	A₁	1042	1005	3.18
7	A₁	779	751	23.01
8	A₁	465	449	0.06
9	A₂	922	889	0.00
10	A₂	691	666	0.00
11	A₂	553	533	0.00
12	B₁	889	857	0.01
13	B₁	711	686	138.66
14	B₁	405	391	2.43
15	B₂	3255	3139	0.01
16	B₂	3196	3082	3.33
17	B₂	1572	1516	0.56
18	B₂	1270	1225	21.61
19	B₂	1108	1068	2.13
20	B₂	840	810	1.32
21	B₂	638	615	1.01

Atom	y (Å)	z (Å)
Se1	0.000	0.910
C2	1.285	-0.440
C3	-1.285	-0.440
C4	0.713	-1.673
C5	-0.713	-1.673
H6	2.338	-0.200
H7	-2.338	-0.200
H8	1.298	-2.584
H9	-1.298	-2.584

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8639	1.8639	2.6787	2.6787	2.5877	2.5877	3.7273	3.7273
C2	1.8639		2.5703	1.3584	2.3476	1.0796	3.6308	2.1439	3.3572
C3	1.8639	2.5703		2.3476	1.3584	3.6308	1.0796	3.3572	2.1439
C4	2.6787	1.3584	2.3476		1.4263	2.1925	3.3875	1.0835	2.2085
C5	2.6787	2.3476	1.3584	1.4263		3.3875	2.1925	2.2085	1.0835
H6	2.5877	1.0796	3.6308	2.1925	3.3875		4.6754	2.6009	4.3480
H7	2.5877	3.6308	1.0796	3.3875	2.1925	4.6754		4.3480	2.6009
H8	3.7273	2.1439	3.3572	1.0835	2.2085	2.6009	4.3480		2.5967
H9	3.7273	3.3572	2.1439	2.2085	1.0835	4.3480	2.6009	2.5967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.505	Se1	C2	H6	120.728
Se1	C3	C5	111.505	Se1	C3	H7	120.728
C2	Se1	C3	87.181	C2	C4	C5	114.904
C2	C4	H8	122.403	C3	C5	C4	114.904
C3	C5	H9	122.403	C4	C2	H6	127.767
C4	C5	H9	122.693	C5	C3	H7	127.767
C5	C4	H8	122.693

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/TZVP

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	0.126
2	C	-0.209
3	C	-0.209
4	C	-0.156
5	C	-0.156
6	H	0.171
7	H	0.171
8	H	0.132
9	H	0.132

<r²>	142.904
(<r²>)^1/2	11.954

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)