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	hartrees
Energy at 0K	-52.628469
Energy at 298.15K	-52.634243
HF Energy	-52.628469
Nuclear repulsion energy	32.089274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2611	2568	0.00
2	A_g	2162	2127	0.00
3	A_g	1140	1122	0.00
4	A_g	822	809	0.00
5	A_u	870	856	0.00
6	B_1g	2705	2661	0.00
7	B_1g	891	876	0.00
8	B_1u	2005	1972	0.42
9	B_1u	956	940	3.87
10	B_2g	1874	1843	0.00
11	B_2g	898	883	0.00
12	B_2u	2718	2673	78.70
13	B_2u	844	830	1.68
14	B_2u	307	302	14.64
15	B_3g	986	970	0.00
16	B_3u	2602	2559	83.70
17	B_3u	1682	1654	282.48
18	B_3u	1153	1134	32.51

Atom	x (Å)	y (Å)	z (Å)
B1	0.870	0.000	0.000
B2	-0.870	0.000	0.000
H3	0.000	0.000	0.993
H4	0.000	0.000	-0.993
H5	1.452	1.050	0.000
H6	1.452	-1.050	0.000
H7	-1.452	1.050	0.000
H8	-1.452	-1.050	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7403	1.3203	1.3203	1.1999	1.1999	2.5480	2.5480
B2	1.7403		1.3203	1.3203	2.5480	2.5480	1.1999	1.1999
H3	1.3203	1.3203		1.9860	2.0481	2.0481	2.0481	2.0481
H4	1.3203	1.3203	1.9860		2.0481	2.0481	2.0481	2.0481
H5	1.1999	2.5480	2.0481	2.0481		2.0993	2.9031	3.5826
H6	1.1999	2.5480	2.0481	2.0481	2.0993		3.5826	2.9031
H7	2.5480	1.1999	2.0481	2.0481	2.9031	3.5826		2.0993
H8	2.5480	1.1999	2.0481	2.0481	3.5826	2.9031	2.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	82.455	B1	H4	B2	82.455
H3	B1	H4	97.545	H3	B1	H5	108.623
H3	B1	H6	108.623	H3	B2	H4	97.545
H3	B2	H7	108.623	H3	B2	H8	108.623
H4	B1	H5	108.623	H4	B1	H6	108.623
H4	B2	H7	108.623	H4	B2	H8	108.623
H5	B1	H6	122.034	H7	B2	H8	122.034

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: LSDA/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	-0.401
2	B	-0.401
3	H	0.159
4	H	0.159
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.121

<r²>	33.182
(<r²>)^1/2	5.760

All results from a given calculation for B2H6 (Diborane)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)