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	hartrees
Energy at 0K	-53.179837
Energy at 298.15K	-53.185758
HF Energy	-52.833369
Nuclear repulsion energy	32.201546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2630	2630
2	A_g	2198	2198
3	A_g	1206	1206
4	A_g	824	824
5	A_u	856	856
6	B_1g	2708	2708
7	B_1g	938	938
8	B_1u	2026	2026
9	B_1u	996	996
10	B_2g	1904	1904
11	B_2g	900	900
12	B_2u	2722	2722
13	B_2u	971	971
14	B_2u	369	369
15	B_3g	1057	1057
16	B_3u	2615	2615
17	B_3u	1757	1757
18	B_3u	1196	1196

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.451	1.039	0.000
H6	1.451	-1.039	0.000
H7	-1.451	1.039	0.000
H8	-1.451	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7545	1.3120	1.3120	1.1867	1.1867	2.5496	2.5496
B2	1.7545		1.3120	1.3120	2.5496	2.5496	1.1867	1.1867
H3	1.3120	1.3120		1.9513	2.0339	2.0339	2.0339	2.0339
H4	1.3120	1.3120	1.9513		2.0339	2.0339	2.0339	2.0339
H5	1.1867	2.5496	2.0339	2.0339		2.0772	2.9026	3.5692
H6	1.1867	2.5496	2.0339	2.0339	2.0772		3.5692	2.9026
H7	2.5496	1.1867	2.0339	2.0339	2.9026	3.5692		2.0772
H8	2.5496	1.1867	2.0339	2.0339	3.5692	2.9026	2.0772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.920	B1	H4	B2	83.920
H3	B1	H4	96.080	H3	B1	H5	108.871
H3	B1	H6	108.871	H3	B2	H4	96.080
H3	B2	H7	108.871	H3	B2	H8	108.871
H4	B1	H5	108.871	H4	B1	H6	108.871
H4	B2	H7	108.871	H4	B2	H8	108.871
H5	B1	H6	122.138	H7	B2	H8	122.138

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)