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	hartrees
Energy at 0K	-51.722183
Energy at 298.15K	-51.724665
HF Energy	-51.722183
Nuclear repulsion energy	22.343840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2607	2488	0.00
2	A₁	1208	1153	0.00
3	A₁	899	858	0.00
4	B₁	577	551	0.00
5	B₂	2584	2467	52.02
6	B₂	1154	1102	0.65
7	E	2660	2539	56.76
7	E	2660	2539	56.76
8	E	982	938	29.33
8	E	982	938	29.33
9	E	413	394	0.26
9	E	413	394	0.26

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.815
B2	0.000	0.000	-0.815
H3	0.000	1.018	1.456
H4	0.000	-1.018	1.456
H5	1.018	0.000	-1.456
H6	-1.018	0.000	-1.456

	B1	B2	H3	H4	H5	H6
B1		1.6293	1.2028	1.2028	2.4881	2.4881
B2	1.6293		2.4881	2.4881	1.2028	1.2028
H3	1.2028	2.4881		2.0355	3.2478	3.2478
H4	1.2028	2.4881	2.0355		3.2478	3.2478
H5	2.4881	1.2028	3.2478	3.2478		2.0355
H6	2.4881	1.2028	3.2478	3.2478	2.0355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.205	B1	B2	H6	122.205
B2	B1	H3	122.205	B2	B1	H4	122.205
H3	B1	H4	115.590	H5	B2	H6	115.590

All results from a given calculation for B₂H₄ (Diborane(4) D2d)

using model chemistry: mPW1PW91/3-21G

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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Number	Element	Mulliken
1	B	-0.087
2	B	-0.087
3	H	0.044
4	H	0.044
5	H	0.044
6	H	0.044

<r²>	28.795
(<r²>)^1/2	5.366

All results from a given calculation for B2H4 (Diborane(4) D2d)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for B₂H₄ (Diborane(4) D2d)