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	hartrees
Energy at 0K	-51.983921
Energy at 298.15K
HF Energy	-51.626382
Nuclear repulsion energy	24.911223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2861	2861	0.08
2	A₁	2155	2155	15.55
3	A₁	1370	1370	3.30
4	A₁	1119	1119	1.69
5	A₁	741	741	3.93
6	A₂	1357	1357	0.00
7	A₂	693	693	0.00
8	B₁	2155	2155	42.30
9	B₁	807	807	2.04
10	B₂	2823	2823	36.44
11	B₂	1420	1420	213.57
12	B₂	567	567	26.63

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.114
B2	0.000	-0.730	-0.114
H3	0.896	0.000	0.564
H4	-0.896	0.000	0.564
H5	0.000	1.893	0.009
H6	0.000	-1.893	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4599	1.3398	1.3398	1.1699	2.6263
B2	1.4599		1.3398	1.3398	2.6263	1.1699
H3	1.3398	1.3398		1.7916	2.1669	2.1669
H4	1.3398	1.3398	1.7916		2.1669	2.1669
H5	1.1699	2.6263	2.1669	2.1669		3.7868
H6	2.6263	1.1699	2.1669	2.1669	3.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.986	B1	B2	H4	56.986
B1	B2	H6	173.964	B1	H3	B2	66.028
B1	H4	B2	66.028	B2	B1	H3	56.986
B2	B1	H4	56.986	B2	B1	H5	173.964
H3	B1	H4	83.919	H3	B1	H5	119.249
H3	B2	H4	83.919	H3	B2	H6	119.249
H4	B1	H5	119.249	H4	B2	H6	119.249

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

using model chemistry: MP3=FULL/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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