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	hartrees
Energy at 0K	-51.995941
Energy at 298.15K	-51.998880
HF Energy	-51.907298
Nuclear repulsion energy	24.944468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2861	2745	0.07
2	A₁	2126	2040	16.59
3	A₁	1369	1314	3.35
4	A₁	1122	1076	1.78
5	A₁	739	709	4.40
6	A₂	1304	1251	0.00
7	A₂	678	651	0.00
8	B₁	2123	2037	43.50
9	B₁	812	779	1.92
10	B₂	2820	2705	35.48
11	B₂	1380	1324	198.96
12	B₂	567	544	31.59

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.113
B2	0.000	-0.728	-0.113
H3	0.896	0.000	0.567
H4	-0.896	0.000	0.567
H5	0.000	1.890	-0.001
H6	0.000	-1.890	-0.001

	B1	B2	H3	H4	H5	H6
B1		1.4562	1.3404	1.3404	1.1674	2.6206
B2	1.4562		1.3404	1.3404	2.6206	1.1674
H3	1.3404	1.3404		1.7927	2.1678	2.1678
H4	1.3404	1.3404	1.7927		2.1678	2.1678
H5	1.1674	2.6206	2.1678	2.1678		3.7803
H6	2.6206	1.1674	2.1678	2.1678	3.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.099	B1	B2	H4	57.099
B1	B2	H6	174.496	B1	H3	B2	65.803
B1	H4	B2	65.803	B2	B1	H3	57.099
B2	B1	H4	57.099	B2	B1	H5	174.496
H3	B1	H4	83.934	H3	B1	H5	119.472
H3	B2	H4	83.934	H3	B2	H6	119.472
H4	B1	H5	119.472	H4	B2	H6	119.472

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

using model chemistry: B2PLYP=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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