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	hartrees
Energy at 0K	-52.023370
Energy at 298.15K	-52.026218
HF Energy	-52.023370
Nuclear repulsion energy	24.699001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2773	2734	0.04
2	A₁	2076	2047	16.67
3	A₁	1324	1306	2.43
4	A₁	1106	1090	2.34
5	A₁	714	704	3.91
6	A₂	1223	1206	0.00
7	A₂	636	627	0.00
8	B₁	2060	2032	46.59
9	B₁	777	767	1.28
10	B₂	2735	2697	39.18
11	B₂	1317	1298	178.60
12	B₂	519	512	29.62

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.118
B2	0.000	-0.735	-0.118
H3	0.901	0.000	0.578
H4	-0.901	0.000	0.578
H5	0.000	1.906	0.011
H6	0.000	-1.906	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4709	1.3552	1.3552	1.1780	2.6449
B2	1.4709		1.3552	1.3552	2.6449	1.1780
H3	1.3552	1.3552		1.8017	2.1835	2.1835
H4	1.3552	1.3552	1.8017		2.1835	2.1835
H5	1.1780	2.6449	2.1835	2.1835		3.8128
H6	2.6449	1.1780	2.1835	2.1835	3.8128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.925	B1	B2	H4	56.925
B1	B2	H6	174.135	B1	H3	B2	66.149
B1	H4	B2	66.149	B2	B1	H3	56.925
B2	B1	H4	56.925	B2	B1	H5	174.135
H3	B1	H4	84.141	H3	B1	H5	119.437
H3	B2	H4	84.141	H3	B2	H6	119.437
H4	B1	H5	119.437	H4	B2	H6	119.437

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

using model chemistry: B97D3/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	-0.178
2	B	-0.178
3	H	0.145
4	H	0.145
5	H	0.033
6	H	0.033

	x	y	z	Total
	0.000	0.000	0.852	0.852
CHELPG
AIM
ESP

<r²>	24.466
(<r²>)^1/2	4.946