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	hartrees
Energy at 0K	-52.019018
Energy at 298.15K	-52.021645
HF Energy	-52.019018
Nuclear repulsion energy	24.593470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2882	2773	0.03
2	A₁	2044	1967	35.83
3	A₁	1350	1298	5.08
4	A₁	1143	1100	12.67
5	A₁	729	701	1.79
6	A₂	1198	1153	0.00
7	A₂	511	491	0.00
8	B₁	2028	1951	100.39
9	B₁	813	782	0.71
10	B₂	2841	2733	42.62
11	B₂	1245	1198	186.90
12	B₂	358	344	82.80

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.738	-0.117
B2	0.000	-0.738	-0.117
H3	0.917	0.000	0.585
H4	-0.917	0.000	0.585
H5	0.000	1.904	-0.001
H6	0.000	-1.904	-0.001

	B1	B2	H3	H4	H5	H6
B1		1.4766	1.3703	1.3703	1.1715	2.6449
B2	1.4766		1.3703	1.3703	2.6449	1.1715
H3	1.3703	1.3703		1.8338	2.1930	2.1930
H4	1.3703	1.3703	1.8338		2.1930	2.1930
H5	1.1715	2.6449	2.1930	2.1930		3.8081
H6	2.6449	1.1715	2.1930	2.1930	3.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.400	B1	B2	H4	57.400
B1	B2	H6	174.329	B1	H3	B2	65.201
B1	H4	B2	65.201	B2	B1	H3	57.400
B2	B1	H4	57.400	B2	B1	H5	174.329
H3	B1	H4	83.996	H3	B1	H5	119.049
H3	B2	H4	83.996	H3	B2	H6	119.049
H4	B1	H5	119.049	H4	B2	H6	119.049

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

using model chemistry: TPSSh/6-31G

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	-0.080
2	B	-0.080
3	H	0.023
4	H	0.023
5	H	0.057
6	H	0.057

	x	y	z	Total
	0.000	0.000	1.028	1.028
CHELPG
AIM
ESP

<r²>	24.425
(<r²>)^1/2	4.942