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	hartrees
Energy at 0K	-53.088562
Energy at 298.15K	-53.094507
HF Energy	-52.833352
Nuclear repulsion energy	32.256156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2662	2511	0.00	274.26	0.07	0.13
2	A_g	2220	2094	0.00	86.62	0.05	0.09
3	A_g	1225	1155	0.00	4.99	0.71	0.83
4	A_g	831	784	0.00	19.23	0.15	0.26
5	A_u	868	819	0.00	0.00	0.00	0.00
6	B_1g	2744	2588	0.00	102.64	0.75	0.86
7	B_1g	951	898	0.00	0.59	0.75	0.86
8	B_1u	2047	1931	7.10	0.00	0.00	0.00
9	B_1u	1004	948	26.67	0.00	0.00	0.00
10	B_2g	1937	1827	0.00	4.47	0.75	0.86
11	B_2g	912	861	0.00	0.09	0.75	0.86
12	B_2u	2758	2602	166.16	0.00	0.00	0.00
13	B_2u	974	919	0.78	0.00	0.00	0.00
14	B_2u	373	352	16.55	0.00	0.00	0.00
15	B_3g	1066	1006	0.00	5.83	0.75	0.86
16	B_3u	2646	2497	143.45	0.00	0.00	0.00
17	B_3u	1769	1668	486.60	0.00	0.00	0.00
18	B_3u	1214	1145	75.88	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.876	0.000	0.000
B2	-0.876	0.000	0.000
H3	0.000	0.000	0.973
H4	0.000	0.000	-0.973
H5	1.448	1.037	0.000
H6	1.448	-1.037	0.000
H7	-1.448	1.037	0.000
H8	-1.448	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7524	1.3094	1.3094	1.1844	1.1844	2.5454	2.5454
B2	1.7524		1.3094	1.3094	2.5454	2.5454	1.1844	1.1844
H3	1.3094	1.3094		1.9462	2.0298	2.0298	2.0298	2.0298
H4	1.3094	1.3094	1.9462		2.0298	2.0298	2.0298	2.0298
H5	1.1844	2.5454	2.0298	2.0298		2.0740	2.8968	3.5627
H6	1.1844	2.5454	2.0298	2.0298	2.0740		3.5627	2.8968
H7	2.5454	1.1844	2.0298	2.0298	2.8968	3.5627		2.0740
H8	2.5454	1.1844	2.0298	2.0298	3.5627	2.8968	2.0740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.002	B1	H4	B2	84.002
H3	B1	H4	95.998	H3	B1	H5	108.861
H3	B1	H6	108.861	H3	B2	H4	95.998
H3	B2	H7	108.861	H3	B2	H8	108.861
H4	B1	H5	108.861	H4	B1	H6	108.861
H4	B2	H7	108.861	H4	B2	H8	108.861
H5	B1	H6	122.221	H7	B2	H8	122.221

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)