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	hartrees
Energy at 0K	-51.841158
Energy at 298.15K	-51.843973
HF Energy	-51.607327
Nuclear repulsion energy	24.346792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2813	2813
2	A₁	2091	2091
3	A₁	1334	1334
4	A₁	1112	1112
5	A₁	716	716
6	A₂	1282	1282
7	A₂	620	620
8	B₁	2100	2100
9	B₁	792	792
10	B₂	2771	2771
11	B₂	1356	1356
12	B₂	474	474

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.750	-0.119
B2	0.000	-0.750	-0.119
H3	0.912	0.000	0.578
H4	-0.912	0.000	0.578
H5	0.000	1.932	0.018
H6	0.000	-1.932	0.018

	B1	B2	H3	H4	H5	H6
B1		1.4990	1.3714	1.3714	1.1900	2.6846
B2	1.4990		1.3714	1.3714	2.6846	1.1900
H3	1.3714	1.3714		1.8243	2.2083	2.2083
H4	1.3714	1.3714	1.8243		2.2083	2.2083
H5	1.1900	2.6846	2.2083	2.2083		3.8631
H6	2.6846	1.1900	2.2083	2.2083	3.8631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.870	B1	B2	H4	56.870
B1	B2	H6	173.365	B1	H3	B2	66.260
B1	H4	B2	66.260	B2	B1	H3	56.870
B2	B1	H4	56.870	B2	B1	H5	173.365
H3	B1	H4	83.387	H3	B1	H5	118.953
H3	B2	H4	83.387	H3	B2	H6	118.953
H4	B1	H5	118.953	H4	B2	H6	118.953

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

using model chemistry: QCISD(TQ)/cc-pVDZ

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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