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	hartrees
Energy at 0K	-6.640550
Energy at 298.15K	-6.640614
HF Energy	-6.640550
Nuclear repulsion energy	7.107051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2794	2723	0.00
2	Σ_g	1229	1198	0.00
3	Σ_u	2737	2667	29.96
4	Π_g	586	571	0.00
4	Π_g	586	571	0.00
5	Π_u	615	600	0.00
5	Π_u	615	600	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.765
B2	0.000	0.000	-0.765
H3	0.000	0.000	1.947
H4	0.000	0.000	-1.947

	B1	B2	H3	H4
B1		1.5299	1.1816	2.7115
B2	1.5299		2.7115	1.1816
H3	1.1816	2.7115		3.8931
H4	2.7115	1.1816	3.8931

Number	Element	Mulliken
1	B	-0.216
2	B	-0.216
3	H	0.216
4	H	0.216

All results from a given calculation for HBBH (Diborane(2))

using model chemistry: B3LYP/CEP-121G

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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<r²>	19.523
(<r²>)^1/2	4.418