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	hartrees
Energy at 0K	-53.179671
Energy at 298.15K	-53.185594
HF Energy	-52.833365
Nuclear repulsion energy	32.204957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2631	2631
2	A_g	2199	2199
3	A_g	1206	1206
4	A_g	825	825
5	A_u	857	857
6	B_1g	2709	2709
7	B_1g	938	938
8	B_1u	2027	2027
9	B_1u	996	996
10	B_2g	1905	1905
11	B_2g	900	900
12	B_2u	2722	2722
13	B_2u	971	971
14	B_2u	369	369
15	B_3g	1058	1058
16	B_3u	2616	2616
17	B_3u	1758	1758
18	B_3u	1197	1197

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	1.038	0.000
H6	1.451	-1.038	0.000
H7	-1.451	1.038	0.000
H8	-1.451	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7541	1.3119	1.3119	1.1866	1.1866	2.5493	2.5493
B2	1.7541		1.3119	1.3119	2.5493	2.5493	1.1866	1.1866
H3	1.3119	1.3119		1.9513	2.0337	2.0337	2.0337	2.0337
H4	1.3119	1.3119	1.9513		2.0337	2.0337	2.0337	2.0337
H5	1.1866	2.5493	2.0337	2.0337		2.0770	2.9023	3.5689
H6	1.1866	2.5493	2.0337	2.0337	2.0770		3.5689	2.9023
H7	2.5493	1.1866	2.0337	2.0337	2.9023	3.5689		2.0770
H8	2.5493	1.1866	2.0337	2.0337	3.5689	2.9023	2.0770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.909	B1	H4	B2	83.909
H3	B1	H4	96.091	H3	B1	H5	108.871
H3	B1	H6	108.871	H3	B2	H4	96.091
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	122.133	H7	B2	H8	122.133

All results from a given calculation for B₂H₆ (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)