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	hartrees
Energy at 0K	-51.846465
Energy at 298.15K	-51.849493
HF Energy	-51.613667
Nuclear repulsion energy	24.971379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2922	2746	0.30
2	A₁	2198	2066	8.62
3	A₁	1386	1302	1.51
4	A₁	1156	1086	0.44
5	A₁	769	723	0.79
6	A₂	1397	1313	0.00
7	A₂	773	726	0.00
8	B₁	2203	2070	40.44
9	B₁	852	801	2.88
10	B₂	2880	2707	21.01
11	B₂	1442	1355	209.27
12	B₂	601	565	28.43

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.114
B2	0.000	-0.728	-0.114
H3	0.890	0.000	0.567
H4	-0.890	0.000	0.567
H5	0.000	1.889	0.003
H6	0.000	-1.889	0.003

	B1	B2	H3	H4	H5	H6
B1		1.4566	1.3364	1.3364	1.1670	2.6204
B2	1.4566		1.3364	1.3364	2.6204	1.1670
H3	1.3364	1.3364		1.7803	2.1633	2.1633
H4	1.3364	1.3364	1.7803		2.1633	2.1633
H5	1.1670	2.6204	2.1633	2.1633		3.7789
H6	2.6204	1.1670	2.1633	2.1633	3.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.976	B1	B2	H4	56.976
B1	B2	H6	174.244	B1	H3	B2	66.048
B1	H4	B2	66.048	B2	B1	H3	56.976
B2	B1	H4	56.976	B2	B1	H5	174.244
H3	B1	H4	83.532	H3	B1	H5	119.417
H3	B2	H4	83.532	H3	B2	H6	119.417
H4	B1	H5	119.417	H4	B2	H6	119.417

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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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