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	hartrees
Energy at 0K	-51.959867
Energy at 298.15K
HF Energy	-51.891071
Nuclear repulsion energy	24.847697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2879	2879	0.05
2	A₁	2145	2145	30.47
3	A₁	1377	1377	2.54
4	A₁	1143	1143	1.46
5	A₁	728	728	4.55
6	A₂	1308	1308	0.00
7	A₂	621	621	0.00
8	B₁	2154	2154	63.09
9	B₁	805	805	2.79
10	B₂	2840	2840	43.40
11	B₂	1387	1387	208.47
12	B₂	492	492	37.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.114
B2	0.000	-0.732	-0.114
H3	0.902	0.000	0.561
H4	-0.902	0.000	0.561
H5	0.000	1.897	0.009
H6	0.000	-1.897	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4642	1.3436	1.3436	1.1714	2.6320
B2	1.4642		1.3436	1.3436	2.6320	1.1714
H3	1.3436	1.3436		1.8038	2.1717	2.1717
H4	1.3436	1.3436	1.8038		2.1717	2.1717
H5	1.1714	2.6320	2.1717	2.1717		3.7940
H6	2.6320	1.1714	2.1717	2.1717	3.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.982	B1	B2	H4	56.982
B1	B2	H6	173.953	B1	H3	B2	66.036
B1	H4	B2	66.036	B2	B1	H3	56.982
B2	B1	H4	56.982	B2	B1	H5	173.953
H3	B1	H4	84.329	H3	B1	H5	119.271
H3	B2	H4	84.329	H3	B2	H6	119.271
H4	B1	H5	119.271	H4	B2	H6	119.271

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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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