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	hartrees
Energy at 0K	-51.690724
Energy at 298.15K	-51.692910
HF Energy	-51.563357
Nuclear repulsion energy	24.548479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2872	2748	0.17
2	A₁	2083	1993	25.87
3	A₁	1346	1288	4.12
4	A₁	1157	1107	8.24
5	A₁	693	664	1.83
6	A₂	1280	1225	0.00
7	A₂	342	327	0.00
8	B₁	2066	1977	75.61
9	B₁	778	744	1.11
10	B₂	2833	2711	39.93
11	B₂	1321	1264	203.28
12	B₂	153	146	57.69

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.742	-0.114
B2	0.000	-0.742	-0.114
H3	0.927	0.000	0.557
H4	-0.927	0.000	0.557
H5	0.000	1.913	0.012
H6	0.000	-1.913	0.012

	B1	B2	H3	H4	H5	H6
B1		1.4838	1.3638	1.3638	1.1778	2.6578
B2	1.4838		1.3638	1.3638	2.6578	1.1778
H3	1.3638	1.3638		1.8539	2.1946	2.1946
H4	1.3638	1.3638	1.8539		2.1946	2.1946
H5	1.1778	2.6578	2.1946	2.1946		3.8259
H6	2.6578	1.1778	2.1946	2.1946	3.8259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.045	B1	B2	H4	57.045
B1	B2	H6	173.872	B1	H3	B2	65.911
B1	H4	B2	65.911	B2	B1	H3	57.045
B2	B1	H4	57.045	B2	B1	H5	173.872
H3	B1	H4	85.639	H3	B1	H5	119.232
H3	B2	H4	85.639	H3	B2	H6	119.232
H4	B1	H5	119.232	H4	B2	H6	119.232

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

using model chemistry: MP2/6-31G

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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