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	hartrees
Energy at 0K	-51.859589
Energy at 298.15K	-51.862483
HF Energy	-51.622905
Nuclear repulsion energy	24.898188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2891	2754	0.04
2	A₁	2176	2073	19.68
3	A₁	1372	1307	1.73
4	A₁	1125	1072	0.08
5	A₁	737	702	3.49
6	A₂	1399	1333	0.00
7	A₂	655	624	0.00
8	B₁	2189	2086	38.97
9	B₁	807	769	3.32
10	B₂	2848	2713	33.60
11	B₂	1440	1372	216.77
12	B₂	512	488	28.94

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.113
B2	0.000	-0.732	-0.113
H3	0.901	0.000	0.551
H4	-0.901	0.000	0.551
H5	0.000	1.895	0.015
H6	0.000	-1.895	0.015

	B1	B2	H3	H4	H5	H6
B1		1.4639	1.3372	1.3372	1.1699	2.6299
B2	1.4639		1.3372	1.3372	2.6299	1.1699
H3	1.3372	1.3372		1.8019	2.1654	2.1654
H4	1.3372	1.3372	1.8019		2.1654	2.1654
H5	1.1699	2.6299	2.1654	2.1654		3.7896
H6	2.6299	1.1699	2.1654	2.1654	3.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.810	B1	B2	H4	56.810
B1	B2	H6	173.716	B1	H3	B2	66.379
B1	H4	B2	66.379	B2	B1	H3	56.810
B2	B1	H4	56.810	B2	B1	H5	173.716
H3	B1	H4	84.721	H3	B1	H5	119.327
H3	B2	H4	84.721	H3	B2	H6	119.327
H4	B1	H5	119.327	H4	B2	H6	119.327

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

using model chemistry: MP2=FULL/TZVP

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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