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	hartrees
Energy at 0K	-2557.461770
Energy at 298.15K	-2557.464064
HF Energy	-2557.461770
Nuclear repulsion energy	308.788851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3174	1.70
2	A₁	3153	3126	10.38
3	A₁	1447	1435	12.95
4	A₁	1337	1325	2.74
5	A₁	1063	1054	1.58
6	A₁	1017	1008	2.93
7	A₁	744	738	17.08
8	A₁	452	448	0.18
9	A₂	884	876	0.00
10	A₂	647	642	0.00
11	A₂	534	530	0.00
12	B₁	838	831	0.01
13	B₁	681	675	99.40
14	B₁	390	386	2.70
15	B₂	3198	3171	2.17
16	B₂	3138	3112	5.46
17	B₂	1527	1514	0.94
18	B₂	1220	1210	20.81
19	B₂	1066	1057	1.01
20	B₂	816	809	0.96
21	B₂	605	600	0.63

Atom	y (Å)	z (Å)
Se1	0.000	0.919
C2	1.298	-0.445
C3	-1.298	-0.445
C4	0.718	-1.691
C5	-0.718	-1.691
H6	2.361	-0.199
H7	-2.361	-0.199
H8	1.311	-2.612
H9	-1.311	-2.612

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8831	1.8831	2.7077	2.7077	2.6127	2.6127	3.7670	3.7670
C2	1.8831		2.5955	1.3743	2.3700	1.0919	3.6675	2.1670	3.3914
C3	1.8831	2.5955		2.3700	1.3743	3.6675	1.0919	3.3914	2.1670
C4	2.7077	1.3743	2.3700		1.4365	2.2200	3.4224	1.0951	2.2285
C5	2.7077	2.3700	1.3743	1.4365		3.4224	2.2200	2.2285	1.0951
H6	2.6127	1.0919	3.6675	2.2200	3.4224		4.7228	2.6322	4.3946
H7	2.6127	3.6675	1.0919	3.4224	2.2200	4.7228		4.3946	2.6322
H8	3.7670	2.1670	3.3914	1.0951	2.2285	2.6322	4.3946		2.6223
H9	3.7670	3.3914	2.1670	2.2285	1.0951	4.3946	2.6322	2.6223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.497	Se1	C2	H6	120.509
Se1	C3	C5	111.497	Se1	C3	H7	120.509
C2	Se1	C3	87.126	C2	C4	C5	114.940
C2	C4	H8	122.282	C3	C5	C4	114.940
C3	C5	H9	122.282	C4	C2	H6	127.994
C4	C5	H9	122.779	C5	C3	H7	127.994
C5	C4	H8	122.779

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/cc-pVDZ

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	0.197
2	C	-0.146
3	C	-0.146
4	C	0.054
5	C	0.054
6	H	0.014
7	H	0.014
8	H	-0.020
9	H	-0.020

<r²>	145.168
(<r²>)^1/2	12.049

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)