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	hartrees
Energy at 0K	-53.128904
Energy at 298.15K	-53.134842
HF Energy	-52.827862
Nuclear repulsion energy	32.055093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2650	2650	0.00
2	A_g	2201	2201	0.00
3	A_g	1226	1226	0.00
4	A_g	823	823	0.00
5	A_u	866	866	0.00
6	B_1g	2731	2731	0.00
7	B_1g	955	955	0.00
8	B_1u	2025	2025	10.62
9	B_1u	1012	1012	18.77
10	B_2g	1914	1914	0.00
11	B_2g	903	903	0.00
12	B_2u	2744	2744	172.64
13	B_2u	993	993	1.70
14	B_2u	363	363	14.94
15	B_3g	1093	1093	0.00
16	B_3u	2635	2635	141.34
17	B_3u	1764	1764	526.68
18	B_3u	1213	1213	87.97

Atom	x (Å)	y (Å)	z (Å)
B1	0.885	0.000	0.000
B2	-0.885	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.458	1.041	0.000
H6	1.458	-1.041	0.000
H7	-1.458	1.041	0.000
H8	-1.458	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7695	1.3175	1.3175	1.1885	1.1885	2.5636	2.5636
B2	1.7695		1.3175	1.3175	2.5636	2.5636	1.1885	1.1885
H3	1.3175	1.3175		1.9525	2.0402	2.0402	2.0402	2.0402
H4	1.3175	1.3175	1.9525		2.0402	2.0402	2.0402	2.0402
H5	1.1885	2.5636	2.0402	2.0402		2.0825	2.9157	3.5830
H6	1.1885	2.5636	2.0402	2.0402	2.0825		3.5830	2.9157
H7	2.5636	1.1885	2.0402	2.0402	2.9157	3.5830		2.0825
H8	2.5636	1.1885	2.0402	2.0402	3.5830	2.9157	2.0825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.372	B1	H4	B2	84.372
H3	B1	H4	95.628	H3	B1	H5	108.893
H3	B1	H6	108.893	H3	B2	H4	95.628
H3	B2	H7	108.893	H3	B2	H8	108.893
H4	B1	H5	108.893	H4	B1	H6	108.893
H4	B2	H7	108.893	H4	B2	H8	108.893
H5	B1	H6	122.345	H7	B2	H8	122.345

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)