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	hartrees
Energy at 0K	-7.878363
Energy at 298.15K	-7.880676
HF Energy	-7.878363
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2862	2862	0.30
2	A₁	1898	1898	92.46
3	A₁	1370	1370	1.02
4	A₁	1131	1131	20.49
5	A₁	735	735	14.72
6	A₂	1108	1108	0.00
7	A₂	220	220	0.00
8	B₁	1946	1946	169.41
9	B₁	797	797	1.56
10	B₂	2813	2813	26.11
11	B₂	1187	1187	210.26
12	B₂	374	374	143.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.760	-0.120
B2	0.000	-0.760	-0.120
H3	0.934	0.000	0.615
H4	-0.934	0.000	0.615
H5	0.000	1.935	-0.017
H6	0.000	-1.935	-0.017

	B1	B2	H3	H4	H5	H6
B1		1.5200	1.4108	1.4108	1.1792	2.6967
B2	1.5200		1.4108	1.4108	2.6967	1.1792
H3	1.4108	1.4108		1.8687	2.2396	2.2396
H4	1.4108	1.4108	1.8687		2.2396	2.2396
H5	1.1792	2.6967	2.2396	2.2396		3.8695
H6	2.6967	1.1792	2.2396	2.2396	3.8695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.404	B1	B2	H4	57.404
B1	B2	H6	175.012	B1	H3	B2	65.193
B1	H4	B2	65.193	B2	B1	H3	57.404
B2	B1	H4	57.404	B2	B1	H5	175.012
H3	B1	H4	82.951	H3	B1	H5	119.433
H3	B2	H4	82.951	H3	B2	H6	119.433
H4	B1	H5	119.433	H4	B2	H6	119.433

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

using model chemistry: wB97X-D/CEP-31G

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	-0.268
2	B	-0.268
3	H	0.057
4	H	0.057
5	H	0.211
6	H	0.211

	x	y	z	Total
	0.000	0.000	1.164	1.164
CHELPG
AIM
ESP

<r²>	22.771
(<r²>)^1/2	4.772