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	hartrees
Energy at 0K	-53.163591
Energy at 298.15K	-53.169578
HF Energy	-52.834618
Nuclear repulsion energy	32.412537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2678	2497	0.00
2	A_g	2227	2077	0.00
3	A_g	1243	1160	0.00
4	A_g	845	788	0.00
5	A_u	898	837	0.00
6	B_1g	2764	2578	0.00
7	B_1g	950	886	0.00
8	B_1u	2068	1929	8.81
9	B_1u	1009	941	25.55
10	B_2g	1936	1806	0.00
11	B_2g	930	867	0.00
12	B_2u	2777	2590	166.16
13	B_2u	996	929	0.63
14	B_2u	379	354	16.69
15	B_3g	1137	1060	0.00
16	B_3u	2662	2483	143.44
17	B_3u	1788	1667	484.82
18	B_3u	1229	1146	75.84

Atom	x (Å)	y (Å)	z (Å)
B1	0.871	0.000	0.000
B2	-0.871	0.000	0.000
H3	0.000	0.000	0.969
H4	0.000	0.000	-0.969
H5	1.441	1.033	0.000
H6	1.441	-1.033	0.000
H7	-1.441	1.033	0.000
H8	-1.441	-1.033	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7424	1.3032	1.3032	1.1796	1.1796	2.5321	2.5321
B2	1.7424		1.3032	1.3032	2.5321	2.5321	1.1796	1.1796
H3	1.3032	1.3032		1.9384	2.0203	2.0203	2.0203	2.0203
H4	1.3032	1.3032	1.9384		2.0203	2.0203	2.0203	2.0203
H5	1.1796	2.5321	2.0203	2.0203		2.0661	2.8811	3.5454
H6	1.1796	2.5321	2.0203	2.0203	2.0661		3.5454	2.8811
H7	2.5321	1.1796	2.0203	2.0203	2.8811	3.5454		2.0661
H8	2.5321	1.1796	2.0203	2.0203	3.5454	2.8811	2.0661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.903	B1	H4	B2	83.903
H3	B1	H4	96.097	H3	B1	H5	108.825
H3	B1	H6	108.825	H3	B2	H4	96.097
H3	B2	H7	108.825	H3	B2	H8	108.825
H4	B1	H5	108.825	H4	B1	H6	108.825
H4	B2	H7	108.825	H4	B2	H8	108.825
H5	B1	H6	122.278	H7	B2	H8	122.278

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)