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	hartrees
Energy at 0K	-52.063432
Energy at 298.15K
HF Energy	-52.063432
Nuclear repulsion energy	24.900119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2830	2830	0.08
2	A₁	2094	2094	17.55
3	A₁	1363	1363	3.60
4	A₁	1120	1120	1.86
5	A₁	732	732	4.87
6	A₂	1257	1257	0.00
7	A₂	657	657	0.00
8	B₁	2092	2092	45.18
9	B₁	797	797	1.46
10	B₂	2792	2792	35.33
11	B₂	1346	1346	187.83
12	B₂	558	558	34.90

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.113
B2	0.000	-0.728	-0.113
H3	0.900	0.000	0.573
H4	-0.900	0.000	0.573
H5	0.000	1.893	-0.006
H6	0.000	-1.893	-0.006

	B1	B2	H3	H4	H5	H6
B1		1.4559	1.3457	1.3457	1.1697	2.6229
B2	1.4559		1.3457	1.3457	2.6229	1.1697
H3	1.3457	1.3457		1.7992	2.1743	2.1743
H4	1.3457	1.3457	1.7992		2.1743	2.1743
H5	1.1697	2.6229	2.1743	2.1743		3.7855
H6	2.6229	1.1697	2.1743	2.1743	3.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.252	B1	B2	H4	57.252
B1	B2	H6	174.740	B1	H3	B2	65.497
B1	H4	B2	65.497	B2	B1	H3	57.252
B2	B1	H4	57.252	B2	B1	H5	174.740
H3	B1	H4	83.901	H3	B1	H5	119.464
H3	B2	H4	83.901	H3	B2	H6	119.464
H4	B1	H5	119.464	H4	B2	H6	119.464

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

using model chemistry: B3LYP/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	-0.160
2	B	-0.160
3	H	0.174
4	H	0.174
5	H	-0.014
6	H	-0.014

	x	y	z	Total
	0.000	0.000	0.799	0.799
CHELPG
AIM
ESP

<r²>	24.241
(<r²>)^1/2	4.923