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	hartrees
Energy at 0K	-51.956996
Energy at 298.15K
HF Energy	-51.888469
Nuclear repulsion energy	24.615795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2848	2741	0.18
2	A₁	2093	2014	21.32
3	A₁	1357	1306	3.18
4	A₁	1115	1073	2.63
5	A₁	732	705	4.66
6	A₂	1266	1218	0.00
7	A₂	640	616	0.00
8	B₁	2102	2022	49.64
9	B₁	801	771	1.36
10	B₂	2807	2701	34.50
11	B₂	1347	1296	206.54
12	B₂	532	512	35.70

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.739	-0.116
B2	0.000	-0.739	-0.116
H3	0.906	0.000	0.580
H4	-0.906	0.000	0.580
H5	0.000	1.912	-0.002
H6	0.000	-1.912	-0.002

	B1	B2	H3	H4	H5	H6
B1		1.4777	1.3600	1.3600	1.1783	2.6530
B2	1.4777		1.3600	1.3600	2.6530	1.1783
H3	1.3600	1.3600		1.8111	2.1939	2.1939
H4	1.3600	1.3600	1.8111		2.1939	2.1939
H5	1.1783	2.6530	2.1939	2.1939		3.8234
H6	2.6530	1.1783	2.1939	2.1939	3.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.093	B1	B2	H4	57.093
B1	B2	H6	174.468	B1	H3	B2	65.814
B1	H4	B2	65.814	B2	B1	H3	57.093
B2	B1	H4	57.093	B2	B1	H5	174.468
H3	B1	H4	83.494	H3	B1	H5	119.436
H3	B2	H4	83.494	H3	B2	H6	119.436
H4	B1	H5	119.436	H4	B2	H6	119.436

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

using model chemistry: B2PLYP=FULLultrafine/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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