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	hartrees
Energy at 0K	-51.965597
Energy at 298.15K	-51.968524
HF Energy	-51.892654
Nuclear repulsion energy	24.864482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2882	2752	0.28
2	A₁	2128	2033	15.43
3	A₁	1374	1312	1.89
4	A₁	1150	1098	1.92
5	A₁	753	719	0.94
6	A₂	1298	1239	0.00
7	A₂	665	635	0.00
8	B₁	2131	2035	58.17
9	B₁	818	781	2.40
10	B₂	2842	2714	25.94
11	B₂	1382	1320	198.14
12	B₂	554	529	33.82

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.116
B2	0.000	-0.731	-0.116
H3	0.895	0.000	0.575
H4	-0.895	0.000	0.575
H5	0.000	1.894	0.002
H6	0.000	-1.894	0.002

	B1	B2	H3	H4	H5	H6
B1		1.4611	1.3461	1.3461	1.1697	2.6275
B2	1.4611		1.3461	1.3461	2.6275	1.1697
H3	1.3461	1.3461		1.7903	2.1720	2.1720
H4	1.3461	1.3461	1.7903		2.1720	2.1720
H5	1.1697	2.6275	2.1720	2.1720		3.7885
H6	2.6275	1.1697	2.1720	2.1720	3.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.132	B1	B2	H4	57.132
B1	B2	H6	174.219	B1	H3	B2	65.735
B1	H4	B2	65.735	B2	B1	H3	57.132
B2	B1	H4	57.132	B2	B1	H5	174.219
H3	B1	H4	83.362	H3	B1	H5	119.226
H3	B2	H4	83.362	H3	B2	H6	119.226
H4	B1	H5	119.226	H4	B2	H6	119.226

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

using model chemistry: B2PLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	B	-0.174
2	B	-0.174
3	H	0.107
4	H	0.107
5	H	0.067
6	H	0.067

<r²>	23.973
(<r²>)^1/2	4.896