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	hartrees
Energy at 0K	-51.964492
Energy at 298.15K	-51.967368
HF Energy	-51.892795
Nuclear repulsion energy	24.800485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2844	2844	0.07
2	A₁	2105	2105	22.12
3	A₁	1368	1368	3.39
4	A₁	1171	1171	3.84
5	A₁	736	736	3.12
6	A₂	1255	1255	0.00
7	A₂	632	632	0.00
8	B₁	2108	2108	54.57
9	B₁	804	804	2.16
10	B₂	2802	2802	38.10
11	B₂	1333	1333	205.96
12	B₂	531	531	41.20

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.117
B2	0.000	-0.731	-0.117
H3	0.902	0.000	0.581
H4	-0.902	0.000	0.581
H5	0.000	1.896	0.004
H6	0.000	-1.896	0.004

	B1	B2	H3	H4	H5	H6
B1		1.4614	1.3542	1.3542	1.1718	2.6298
B2	1.4614		1.3542	1.3542	2.6298	1.1718
H3	1.3542	1.3542		1.8038	2.1777	2.1777
H4	1.3542	1.3542	1.8038		2.1777	2.1777
H5	1.1718	2.6298	2.1777	2.1777		3.7926
H6	2.6298	1.1718	2.1777	2.1777	3.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.345	B1	B2	H4	57.345
B1	B2	H6	174.103	B1	H3	B2	65.310
B1	H4	B2	65.310	B2	B1	H3	57.345
B2	B1	H4	57.345	B2	B1	H5	174.103
H3	B1	H4	83.515	H3	B1	H5	118.934
H3	B2	H4	83.515	H3	B2	H6	118.934
H4	B1	H5	118.934	H4	B2	H6	118.934

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

using model chemistry: B2PLYP=FULL/6-311G*

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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