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	hartrees
Energy at 0K	-51.986851
Energy at 298.15K
HF Energy	-51.908046
Nuclear repulsion energy	24.907494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2850	2850	0.07
2	A₁	2125	2125	17.03
3	A₁	1362	1362	3.35
4	A₁	1121	1121	1.88
5	A₁	737	737	4.40
6	A₂	1304	1304	0.00
7	A₂	675	675	0.00
8	B₁	2124	2124	44.10
9	B₁	803	803	1.93
10	B₂	2812	2812	35.91
11	B₂	1382	1382	199.82
12	B₂	564	564	31.49

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.729	-0.114
B2	0.000	-0.729	-0.114
H3	0.897	0.000	0.568
H4	-0.897	0.000	0.568
H5	0.000	1.893	-0.000
H6	0.000	-1.893	-0.000

	B1	B2	H3	H4	H5	H6
B1		1.4587	1.3422	1.3422	1.1690	2.6246
B2	1.4587		1.3422	1.3422	2.6246	1.1690
H3	1.3422	1.3422		1.7948	2.1704	2.1704
H4	1.3422	1.3422	1.7948		2.1704	2.1704
H5	1.1690	2.6246	2.1704	2.1704		3.7856
H6	2.6246	1.1690	2.1704	2.1704	3.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.085	B1	B2	H4	57.085
B1	B2	H6	174.431	B1	H3	B2	65.830
B1	H4	B2	65.830	B2	B1	H3	57.085
B2	B1	H4	57.085	B2	B1	H5	174.431
H3	B1	H4	83.915	H3	B1	H5	119.443
H3	B2	H4	83.915	H3	B2	H6	119.443
H4	B1	H5	119.443	H4	B2	H6	119.443

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

using model chemistry: B2PLYP/aug-cc-pCVTZ

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	-0.131
2	B	-0.131
3	H	0.174
4	H	0.174
5	H	-0.043
6	H	-0.043

	x	y	z	Total
	0.000	0.000	0.805	0.805
CHELPG
AIM
ESP

	x	y	z
x	4.265	0.000	0.000
y	0.000	6.025	0.001
z	0.000	0.001	4.681

<r²>	24.250
(<r²>)^1/2	4.924