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	hartrees
Energy at 0K	-50.747587
Energy at 298.15K	-50.747615
HF Energy	-50.747587
Nuclear repulsion energy	15.257225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2818	2719	0.00
2	Σ_g	1262	1217	0.00
3	Σ_u	2775	2677	26.93
4	Π_g	564	544	0.00
4	Π_g	564	544	0.00
5	Π_u	608	587	0.02
5	Π_u	608	587	0.02

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.761
B2	0.000	0.000	-0.761
H3	0.000	0.000	1.945
H4	0.000	0.000	-1.945

	B1	B2	H3	H4
B1		1.5212	1.1842	2.7054
B2	1.5212		2.7054	1.1842
H3	1.1842	2.7054		3.8897
H4	2.7054	1.1842	3.8897

Number	Element	Mulliken
1	B	-0.524
2	B	-0.524
3	H	0.524
4	H	0.524

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

using model chemistry: B3PW91/aug-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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<r²>	21.792
(<r²>)^1/2	4.668