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	hartrees
Energy at 0K	-51.889451
Energy at 298.15K
HF Energy	-51.626372
Nuclear repulsion energy	24.857901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2855	2855	0.08
2	A₁	2146	2146	16.37
3	A₁	1365	1365	3.30
4	A₁	1118	1118	1.98
5	A₁	739	739	3.82
6	A₂	1351	1351	0.00
7	A₂	687	687	0.00
8	B₁	2146	2146	44.23
9	B₁	805	805	2.09
10	B₂	2816	2816	37.28
11	B₂	1415	1415	215.43
12	B₂	561	561	26.79

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.115
B2	0.000	-0.732	-0.115
H3	0.897	0.000	0.566
H4	-0.897	0.000	0.566
H5	0.000	1.897	0.009
H6	0.000	-1.897	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4636	1.3428	1.3428	1.1716	2.6315
B2	1.4636		1.3428	1.3428	2.6315	1.1716
H3	1.3428	1.3428		1.7939	2.1707	2.1707
H4	1.3428	1.3428	1.7939		2.1707	2.1707
H5	1.1716	2.6315	2.1707	2.1707		3.7936
H6	2.6315	1.1716	2.1707	2.1707	3.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.976	B1	B2	H4	56.976
B1	B2	H6	173.926	B1	H3	B2	66.048
B1	H4	B2	66.048	B2	B1	H3	56.976
B2	B1	H4	56.976	B2	B1	H5	173.926
H3	B1	H4	83.824	H3	B1	H5	119.230
H3	B2	H4	83.824	H3	B2	H6	119.230
H4	B1	H5	119.230	H4	B2	H6	119.230

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

using model chemistry: MP3/aug-cc-pCVTZ

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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