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	hartrees
Energy at 0K	-51.420691
Energy at 298.15K	-51.423232
HF Energy	-51.292333
Nuclear repulsion energy	24.634349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2907	2776	0.47
2	A₁	2073	1979	19.14
3	A₁	1362	1300	3.43
4	A₁	1158	1105	12.76
5	A₁	705	673	1.03
6	A₂	1297	1238	0.00
7	A₂	508	485	0.00
8	B₁	2045	1953	70.46
9	B₁	802	765	1.79
10	B₂	2864	2734	31.77
11	B₂	1336	1276	189.95
12	B₂	278	265	66.88

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.739	-0.112
B2	0.000	-0.739	-0.112
H3	0.923	0.000	0.559
H4	-0.923	0.000	0.559
H5	0.000	1.908	0.002
H6	0.000	-1.908	0.002

	B1	B2	H3	H4	H5	H6
B1		1.4773	1.3593	1.3593	1.1748	2.6490
B2	1.4773		1.3593	1.3593	2.6490	1.1748
H3	1.3593	1.3593		1.8457	2.1915	2.1915
H4	1.3593	1.3593	1.8457		2.1915	2.1915
H5	1.1748	2.6490	2.1915	2.1915		3.8158
H6	2.6490	1.1748	2.1915	2.1915	3.8158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.083	B1	B2	H4	57.083
B1	B2	H6	174.447	B1	H3	B2	65.834
B1	H4	B2	65.834	B2	B1	H3	57.083
B2	B1	H4	57.083	B2	B1	H5	174.447
H3	B1	H4	85.518	H3	B1	H5	119.544
H3	B2	H4	85.518	H3	B2	H6	119.544
H4	B1	H5	119.544	H4	B2	H6	119.544

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

using model chemistry: MP2=FULL/3-21G

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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