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	hartrees
Energy at 0K	-50.751337
Energy at 298.15K	-50.751366
HF Energy	-50.751337
Nuclear repulsion energy	15.249000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2830	2712	0.00
2	Σ_g	1273	1220	0.00
3	Σ_u	2787	2671	26.98
4	Π_g	569	545	0.00
4	Π_g	569	545	0.00
5	Π_u	607	582	0.93
5	Π_u	607	582	0.93

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.760
B2	0.000	0.000	-0.760
H3	0.000	0.000	1.947
H4	0.000	0.000	-1.947

	B1	B2	H3	H4
B1		1.5208	1.1866	2.7074
B2	1.5208		2.7074	1.1866
H3	1.1866	2.7074		3.8940
H4	2.7074	1.1866	3.8940

Number	Element	Mulliken
1	B	-0.029
2	B	-0.029
3	H	0.029
4	H	0.029

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

using model chemistry: mPW1PW91/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>	21.723
(<r²>)^1/2	4.661