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	hartrees
Energy at 0K	-51.813866
Energy at 298.15K	-51.816771
HF Energy	-51.609119
Nuclear repulsion energy	24.546982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2858	2770	0.15
2	A₁	2136	2070	17.85
3	A₁	1344	1303	2.89
4	A₁	1105	1071	2.07
5	A₁	730	707	4.19
6	A₂	1354	1312	0.00
7	A₂	675	654	0.00
8	B₁	2145	2079	43.27
9	B₁	805	780	2.09
10	B₂	2816	2729	35.22
11	B₂	1400	1357	228.94
12	B₂	526	510	27.08

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.744	-0.116
B2	0.000	-0.744	-0.116
H3	0.904	0.000	0.570
H4	-0.904	0.000	0.570
H5	0.000	1.919	0.011
H6	0.000	-1.919	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4884	1.3566	1.3566	1.1819	2.6665
B2	1.4884		1.3566	1.3566	2.6665	1.1819
H3	1.3566	1.3566		1.8071	2.1938	2.1938
H4	1.3566	1.3566	1.8071		2.1938	2.1938
H5	1.1819	2.6665	2.1938	2.1938		3.8387
H6	2.6665	1.1819	2.1938	2.1938	3.8387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.731	B1	B2	H4	56.731
B1	B2	H6	173.844	B1	H3	B2	66.539
B1	H4	B2	66.539	B2	B1	H3	56.731
B2	B1	H4	56.731	B2	B1	H5	173.844
H3	B1	H4	83.523	H3	B1	H5	119.420
H3	B2	H4	83.523	H3	B2	H6	119.420
H4	B1	H5	119.420	H4	B2	H6	119.420

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

using model chemistry: MP2=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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