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	hartrees
Energy at 0K	-51.449016
Energy at 298.15K	-51.451372
HF Energy	-51.291956
Nuclear repulsion energy	24.506819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2851	2790
2	A₁	2008	1965
3	A₁	1338	1310
4	A₁	1131	1107
5	A₁	684	669
6	A₂	1246	1219
7	A₂	453	443
8	B₁	1974	1932
9	B₁	781	764
10	B₂	2807	2747
11	B₂	1285	1258
12	B₂	197	193

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.742	-0.116
B2	0.000	-0.742	-0.116
H3	0.927	0.000	0.565
H4	-0.927	0.000	0.565
H5	0.000	1.915	0.013
H6	0.000	-1.915	0.013

	B1	B2	H3	H4	H5	H6
B1		1.4839	1.3686	1.3686	1.1806	2.6605
B2	1.4839		1.3686	1.3686	2.6605	1.1806
H3	1.3686	1.3686		1.8537	2.1983	2.1983
H4	1.3686	1.3686	1.8537		2.1983	2.1983
H5	1.1806	2.6605	2.1983	2.1983		3.8309
H6	2.6605	1.1806	2.1983	2.1983	3.8309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.171	B1	B2	H4	57.171
B1	B2	H6	173.738	B1	H3	B2	65.658
B1	H4	B2	65.658	B2	B1	H3	57.171
B2	B1	H4	57.171	B2	B1	H5	173.738
H3	B1	H4	85.258	H3	B1	H5	118.989
H3	B2	H4	85.258	H3	B2	H6	118.989
H4	B1	H5	118.989	H4	B2	H6	118.989

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

using model chemistry: MP4=FULL/3-21G

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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