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	hartrees
Energy at 0K	-51.928294
Energy at 298.15K	-51.931192
HF Energy	-51.625531
Nuclear repulsion energy	24.932505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2829	2710
2	A₁	2149	2059
3	A₁	1364	1307
4	A₁	1127	1080
5	A₁	723	692
6	A₂	1340	1284
7	A₂	676	648
8	B₁	2142	2052
9	B₁	808	774
10	B₂	2782	2665
11	B₂	1378	1320
12	B₂	517	495

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.117
B2	0.000	-0.730	-0.117
H3	0.894	0.000	0.557
H4	-0.894	0.000	0.557
H5	0.000	1.891	0.028
H6	0.000	-1.891	0.028

	B1	B2	H3	H4	H5	H6
B1		1.4601	1.3368	1.3368	1.1702	2.6252
B2	1.4601		1.3368	1.3368	2.6252	1.1702
H3	1.3368	1.3368		1.7886	2.1576	2.1576
H4	1.3368	1.3368	1.7886		2.1576	2.1576
H5	1.1702	2.6252	2.1576	2.1576		3.7823
H6	2.6252	1.1702	2.1576	2.1576	3.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.899	B1	B2	H4	56.899
B1	B2	H6	172.856	B1	H3	B2	66.202
B1	H4	B2	66.202	B2	B1	H3	56.899
B2	B1	H4	56.899	B2	B1	H5	172.856
H3	B1	H4	83.980	H3	B1	H5	118.632
H3	B2	H4	83.980	H3	B2	H6	118.632
H4	B1	H5	118.632	H4	B2	H6	118.632

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

using model chemistry: CCSD(T)=FULL/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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