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	hartrees
Energy at 0K	-53.082209
Energy at 298.15K	-53.088129
HF Energy	-52.817144
Nuclear repulsion energy	31.807138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2638	2638	0.00
2	A_g	2185	2185	0.00
3	A_g	1203	1203	0.00
4	A_g	815	815	0.00
5	A_u	844	844	0.00
6	B_1g	2716	2716	0.00
7	B_1g	933	933	0.00
8	B_1u	2007	2007	13.39
9	B_1u	992	992	26.05
10	B_2g	1903	1903	0.00
11	B_2g	894	894	0.00
12	B_2u	2733	2733	178.03
13	B_2u	969	969	2.02
14	B_2u	372	372	15.62
15	B_3g	1065	1065	0.00
16	B_3u	2623	2623	148.08
17	B_3u	1760	1760	540.23
18	B_3u	1188	1188	85.08

Atom	x (Å)	y (Å)	z (Å)
B1	0.892	0.000	0.000
B2	-0.892	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.469	1.051	0.000
H6	1.469	-1.051	0.000
H7	-1.469	1.051	0.000
H8	-1.469	-1.051	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7840	1.3257	1.3257	1.1990	1.1990	2.5846	2.5846
B2	1.7840		1.3257	1.3257	2.5846	2.5846	1.1990	1.1990
H3	1.3257	1.3257		1.9613	2.0554	2.0554	2.0554	2.0554
H4	1.3257	1.3257	1.9613		2.0554	2.0554	2.0554	2.0554
H5	1.1990	2.5846	2.0554	2.0554		2.1018	2.9385	3.6128
H6	1.1990	2.5846	2.0554	2.0554	2.1018		3.6128	2.9385
H7	2.5846	1.1990	2.0554	2.0554	2.9385	3.6128		2.1018
H8	2.5846	1.1990	2.0554	2.0554	3.6128	2.9385	2.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.578	B1	H4	B2	84.578
H3	B1	H4	95.422	H3	B1	H5	108.902
H3	B1	H6	108.902	H3	B2	H4	95.422
H3	B2	H7	108.902	H3	B2	H8	108.902
H4	B1	H5	108.902	H4	B1	H6	108.902
H4	B2	H7	108.902	H4	B2	H8	108.902
H5	B1	H6	122.440	H7	B2	H8	122.440

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)