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	hartrees
Energy at 0K	-53.077410
Energy at 298.15K	-53.083322
HF Energy	-52.817994
Nuclear repulsion energy	32.065172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2630	2630	0.00
2	A_g	2187	2187	0.00
3	A_g	1206	1206	0.00
4	A_g	832	832	0.00
5	A_u	867	867	0.00
6	B_1g	2712	2712	0.00
7	B_1g	950	950	0.00
8	B_1u	2041	2041	4.36
9	B_1u	1001	1001	12.53
10	B_2g	1896	1896	0.00
11	B_2g	912	912	0.00
12	B_2u	2726	2726	160.99
13	B_2u	968	968	0.66
14	B_2u	356	356	15.66
15	B_3g	1074	1074	0.00
16	B_3u	2615	2615	141.93
17	B_3u	1739	1739	500.10
18	B_3u	1190	1190	65.46

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.456	1.043	0.000
H6	1.456	-1.043	0.000
H7	-1.456	1.043	0.000
H8	-1.456	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7579	1.3206	1.3206	1.1917	1.1917	2.5572	2.5572
B2	1.7579		1.3206	1.3206	2.5572	2.5572	1.1917	1.1917
H3	1.3206	1.3206		1.9711	2.0441	2.0441	2.0441	2.0441
H4	1.3206	1.3206	1.9711		2.0441	2.0441	2.0441	2.0441
H5	1.1917	2.5572	2.0441	2.0441		2.0855	2.9119	3.5817
H6	1.1917	2.5572	2.0441	2.0441	2.0855		3.5817	2.9119
H7	2.5572	1.1917	2.0441	2.0441	2.9119	3.5817		2.0855
H8	2.5572	1.1917	2.0441	2.0441	3.5817	2.9119	2.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.456	B1	H4	B2	83.456
H3	B1	H4	96.544	H3	B1	H5	108.799
H3	B1	H6	108.799	H3	B2	H4	96.544
H3	B2	H7	108.799	H3	B2	H8	108.799
H4	B1	H5	108.799	H4	B1	H6	108.799
H4	B2	H7	108.799	H4	B2	H8	108.799
H5	B1	H6	122.088	H7	B2	H8	122.088

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/6-311G*

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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)