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	hartrees
Energy at 0K	-52.018934
Energy at 298.15K	-52.021842
HF Energy	-52.018934
Nuclear repulsion energy	24.788969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2841	2732	0.23
2	A₁	2110	2028	14.83
3	A₁	1366	1314	1.93
4	A₁	1130	1086	1.71
5	A₁	740	712	1.26
6	A₂	1274	1225	0.00
7	A₂	664	639	0.00
8	B₁	2119	2037	54.74
9	B₁	801	770	1.84
10	B₂	2801	2693	27.23
11	B₂	1352	1300	184.46
12	B₂	552	530	31.78

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.117
B2	0.000	-0.732	-0.117
H3	0.896	0.000	0.581
H4	-0.896	0.000	0.581
H5	0.000	1.901	0.006
H6	0.000	-1.901	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4632	1.3515	1.3515	1.1755	2.6350
B2	1.4632		1.3515	1.3515	2.6350	1.1755
H3	1.3515	1.3515		1.7930	2.1785	2.1785
H4	1.3515	1.3515	1.7930		2.1785	2.1785
H5	1.1755	2.6350	2.1785	2.1785		3.8011
H6	2.6350	1.1755	2.1785	2.1785	3.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.226	B1	B2	H4	57.226
B1	B2	H6	173.964	B1	H3	B2	65.548
B1	H4	B2	65.548	B2	B1	H3	57.226
B2	B1	H4	57.226	B2	B1	H5	173.964
H3	B1	H4	83.112	H3	B1	H5	118.947
H3	B2	H4	83.112	H3	B2	H6	118.947
H4	B1	H5	118.947	H4	B2	H6	118.947

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

using model chemistry: B3PW91/6-31G(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	-0.205
2	B	-0.205
3	H	0.138
4	H	0.138
5	H	0.067
6	H	0.067

	x	y	z	Total
	0.000	0.000	0.942	0.942
CHELPG
AIM
ESP

<r²>	23.963
(<r²>)^1/2	4.895