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	hartrees
Energy at 0K	-51.897977
Energy at 298.15K	-51.900522
HF Energy	-51.853651
Nuclear repulsion energy	24.621392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2887	2887	0.04
2	A₁	2052	2052	32.26
3	A₁	1361	1361	4.81
4	A₁	1153	1153	10.37
5	A₁	718	718	1.78
6	A₂	1197	1197	0.00
7	A₂	447	447	0.00
8	B₁	2037	2037	90.12
9	B₁	803	803	0.84
10	B₂	2846	2846	37.23
11	B₂	1260	1260	192.98
12	B₂	334	334	79.70

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.737	-0.114
B2	0.000	-0.737	-0.114
H3	0.922	0.000	0.577
H4	-0.922	0.000	0.577
H5	0.000	1.904	-0.008
H6	0.000	-1.904	-0.008

	B1	B2	H3	H4	H5	H6
B1		1.4740	1.3676	1.3676	1.1721	2.6433
B2	1.4740		1.3676	1.3676	2.6433	1.1721
H3	1.3676	1.3676		1.8433	2.1949	2.1949
H4	1.3676	1.3676	1.8433		2.1949	2.1949
H5	1.1721	2.6433	2.1949	2.1949		3.8084
H6	2.6433	1.1721	2.1949	2.1949	3.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.393	B1	B2	H4	57.393
B1	B2	H6	174.799	B1	H3	B2	65.215
B1	H4	B2	65.215	B2	B1	H3	57.393
B2	B1	H4	57.393	B2	B1	H5	174.799
H3	B1	H4	84.741	H3	B1	H5	119.396
H3	B2	H4	84.741	H3	B2	H6	119.396
H4	B1	H5	119.396	H4	B2	H6	119.396

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

using model chemistry: B2PLYP=FULL/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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