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	hartrees
Energy at 0K	-52.010725
Energy at 298.15K	-52.013672
HF Energy	-52.010725
Nuclear repulsion energy	24.906800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2838	2716	0.02
2	A₁	2148	2056	13.76
3	A₁	1358	1300	2.51
4	A₁	1115	1067	1.56
5	A₁	733	702	3.24
6	A₂	1340	1283	0.00
7	A₂	698	668	0.00
8	B₁	2152	2060	39.21
9	B₁	796	762	1.79
10	B₂	2797	2677	37.55
11	B₂	1392	1333	190.70
12	B₂	574	549	25.62

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.116
B2	0.000	-0.730	-0.116
H3	0.894	0.000	0.568
H4	-0.894	0.000	0.568
H5	0.000	1.893	0.011
H6	0.000	-1.893	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4591	1.3412	1.3412	1.1705	2.6258
B2	1.4591		1.3412	1.3412	2.6258	1.1705
H3	1.3412	1.3412		1.7873	2.1665	2.1665
H4	1.3412	1.3412	1.7873		2.1665	2.1665
H5	1.1705	2.6258	2.1665	2.1665		3.7864
H6	2.6258	1.1705	2.1665	2.1665	3.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.046	B1	B2	H4	57.046
B1	B2	H6	173.805	B1	H3	B2	65.908
B1	H4	B2	65.908	B2	B1	H3	57.046
B2	B1	H4	57.046	B2	B1	H5	173.805
H3	B1	H4	83.562	H3	B1	H5	119.061
H3	B2	H4	83.562	H3	B2	H6	119.061
H4	B1	H5	119.061	H4	B2	H6	119.061

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

using model chemistry: B1B95/cc-pVTZ

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	-0.207
2	B	-0.207
3	H	0.186
4	H	0.186
5	H	0.021
6	H	0.021

	x	y	z	Total
	0.000	0.000	0.877	0.877
CHELPG
AIM
ESP

<r²>	24.124
(<r²>)^1/2	4.912