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	hartrees
Energy at 0K	-51.938207
Energy at 298.15K	-51.941138
HF Energy	-51.626078
Nuclear repulsion energy	24.914470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2851	2747
2	A₁	2123	2046
3	A₁	1369	1320
4	A₁	1108	1068
5	A₁	730	703
6	A₂	1331	1283
7	A₂	683	659
8	B₁	2115	2038
9	B₁	825	795
10	B₂	2803	2701
11	B₂	1385	1335
12	B₂	551	531

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.115
B2	0.000	-0.730	-0.115
H3	0.895	0.000	0.564
H4	-0.895	0.000	0.564
H5	0.000	1.892	0.011
H6	0.000	-1.892	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4600	1.3401	1.3401	1.1690	2.6252
B2	1.4600		1.3401	1.3401	2.6252	1.1690
H3	1.3401	1.3401		1.7906	2.1650	2.1650
H4	1.3401	1.3401	1.7906		2.1650	2.1650
H5	1.1690	2.6252	2.1650	2.1650		3.7843
H6	2.6252	1.1690	2.1650	2.1650	3.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.993	B1	B2	H4	56.993
B1	B2	H6	173.792	B1	H3	B2	66.014
B1	H4	B2	66.014	B2	B1	H3	56.993
B2	B1	H4	56.993	B2	B1	H5	173.792
H3	B1	H4	83.838	H3	B1	H5	119.126
H3	B2	H4	83.838	H3	B2	H6	119.126
H4	B1	H5	119.126	H4	B2	H6	119.126

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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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