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	hartrees
Energy at 0K	-51.841906
Energy at 298.15K	-51.844789
HF Energy	-51.609155
Nuclear repulsion energy	24.506957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2843	2843	0.17
2	A₁	2113	2113	21.25
3	A₁	1347	1347	3.25
4	A₁	1113	1113	2.93
5	A₁	730	730	4.06
6	A₂	1317	1317	0.00
7	A₂	654	654	0.00
8	B₁	2118	2118	52.33
9	B₁	804	804	1.71
10	B₂	2801	2801	38.16
11	B₂	1384	1384	227.89
12	B₂	514	514	28.30

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.745	-0.117
B2	0.000	-0.745	-0.117
H3	0.906	0.000	0.574
H4	-0.906	0.000	0.574
H5	0.000	1.921	0.009
H6	0.000	-1.921	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4892	1.3610	1.3610	1.1833	2.6688
B2	1.4892		1.3610	1.3610	2.6688	1.1833
H3	1.3610	1.3610		1.8127	2.1982	2.1982
H4	1.3610	1.3610	1.8127		2.1982	2.1982
H5	1.1833	2.6688	2.1982	2.1982		3.8426
H6	2.6688	1.1833	2.1982	2.1982	3.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.833	B1	B2	H4	56.833
B1	B2	H6	173.924	B1	H3	B2	66.335
B1	H4	B2	66.335	B2	B1	H3	56.833
B2	B1	H4	56.833	B2	B1	H5	173.924
H3	B1	H4	83.510	H3	B1	H5	119.362
H3	B2	H4	83.510	H3	B2	H6	119.362
H4	B1	H5	119.362	H4	B2	H6	119.362

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: MP3=FULL/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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