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	hartrees
Energy at 0K	-52.012318
Energy at 298.15K	-52.015209
HF Energy	-52.012318
Nuclear repulsion energy	24.791912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2870	2722	0.19
2	A₁	2147	2036	24.43
3	A₁	1387	1316	3.33
4	A₁	1175	1114	3.41
5	A₁	735	697	0.74
6	A₂	1278	1212	0.00
7	A₂	662	628	0.00
8	B₁	2154	2042	74.24
9	B₁	805	763	2.39
10	B₂	2830	2684	41.08
11	B₂	1355	1285	197.68
12	B₂	540	512	38.10

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.119
B2	0.000	-0.731	-0.119
H3	0.901	0.000	0.575
H4	-0.901	0.000	0.575
H5	0.000	1.900	0.019
H6	0.000	-1.900	0.019

	B1	B2	H3	H4	H5	H6
B1		1.4616	1.3513	1.3513	1.1776	2.6347
B2	1.4616		1.3513	1.3513	2.6347	1.1776
H3	1.3513	1.3513		1.8011	2.1752	2.1752
H4	1.3513	1.3513	1.8011		2.1752	2.1752
H5	1.1776	2.6347	2.1752	2.1752		3.8007
H6	2.6347	1.1776	2.1752	2.1752	3.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.260	B1	B2	H4	57.260
B1	B2	H6	173.305	B1	H3	B2	65.480
B1	H4	B2	65.480	B2	B1	H3	57.260
B2	B1	H4	57.260	B2	B1	H5	173.305
H3	B1	H4	83.589	H3	B1	H5	118.510
H3	B2	H4	83.589	H3	B2	H6	118.510
H4	B1	H5	118.510	H4	B2	H6	118.510

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

using model chemistry: mPW1PW91/6-31G*

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	-0.163
2	B	-0.163
3	H	0.102
4	H	0.102
5	H	0.061
6	H	0.061

	x	y	z	Total
	0.000	0.000	1.052	1.052
CHELPG
AIM
ESP

<r²>	24.018
(<r²>)^1/2	4.901