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	hartrees
Energy at 0K	-51.961779
Energy at 298.15K	-51.964697
HF Energy	-51.961779
Nuclear repulsion energy	24.790587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2828	2714	0.02
2	A₁	2109	2023	17.77
3	A₁	1365	1310	2.84
4	A₁	1117	1072	2.76
5	A₁	731	701	4.21
6	A₂	1278	1226	0.00
7	A₂	674	647	0.00
8	B₁	2118	2032	44.35
9	B₁	792	760	1.47
10	B₂	2787	2674	30.99
11	B₂	1345	1291	188.86
12	B₂	565	542	35.85

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.117
B2	0.000	-0.731	-0.117
H3	0.900	0.000	0.579
H4	-0.900	0.000	0.579
H5	0.000	1.900	0.005
H6	0.000	-1.900	0.005

	B1	B2	H3	H4	H5	H6
B1		1.4619	1.3524	1.3524	1.1754	2.6339
B2	1.4619		1.3524	1.3524	2.6339	1.1754
H3	1.3524	1.3524		1.8009	2.1796	2.1796
H4	1.3524	1.3524	1.8009		2.1796	2.1796
H5	1.1754	2.6339	2.1796	2.1796		3.8002
H6	2.6339	1.1754	2.1796	2.1796	3.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.283	B1	B2	H4	57.283
B1	B2	H6	174.066	B1	H3	B2	65.434
B1	H4	B2	65.434	B2	B1	H3	57.283
B2	B1	H4	57.283	B2	B1	H5	174.066
H3	B1	H4	83.494	H3	B1	H5	118.975
H3	B2	H4	83.494	H3	B2	H6	118.975
H4	B1	H5	118.975	H4	B2	H6	118.975

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

using model chemistry: PBE1PBE/6-311G**

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	-0.142
2	B	-0.142
3	H	0.126
4	H	0.126
5	H	0.015
6	H	0.015

	x	y	z	Total
	0.000	0.000	1.024	1.024
CHELPG
AIM
ESP

<r²>	24.288
(<r²>)^1/2	4.928