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	hartrees
Energy at 0K	-53.084072
Energy at 298.15K	-53.089992
HF Energy	-52.817759
Nuclear repulsion energy	31.751412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2614	2614
2	A_g	2173	2173
3	A_g	1203	1203
4	A_g	808	808
5	A_u	840	840
6	B_1g	2691	2691
7	B_1g	934	934
8	B_1u	1990	1990	15.75
9	B_1u	993	993	26.04
10	B_2g	1881	1881
11	B_2g	881	881
12	B_2u	2705	2705	182.17
13	B_2u	982	982	2.39
14	B_2u	373	373	15.13
15	B_3g	1070	1070
16	B_3u	2598	2598	149.88
17	B_3u	1750	1750	546.92
18	B_3u	1188	1188	89.70

Atom	x (Å)	y (Å)	z (Å)
B1	0.894	0.000	0.000
B2	-0.894	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.472	1.053	0.000
H6	1.472	-1.053	0.000
H7	-1.472	1.053	0.000
H8	-1.472	-1.053	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7883	1.3277	1.3277	1.2006	1.2006	2.5896	2.5896
B2	1.7883		1.3277	1.3277	2.5896	2.5896	1.2006	1.2006
H3	1.3277	1.3277		1.9630	2.0585	2.0585	2.0585	2.0585
H4	1.3277	1.3277	1.9630		2.0585	2.0585	2.0585	2.0585
H5	1.2006	2.5896	2.0585	2.0585		2.1050	2.9437	3.6190
H6	1.2006	2.5896	2.0585	2.0585	2.1050		3.6190	2.9437
H7	2.5896	1.2006	2.0585	2.0585	2.9437	3.6190		2.1050
H8	2.5896	1.2006	2.0585	2.0585	3.6190	2.9437	2.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.669	B1	H4	B2	84.669
H3	B1	H4	95.331	H3	B1	H5	108.907
H3	B1	H6	108.907	H3	B2	H4	95.331
H3	B2	H7	108.907	H3	B2	H8	108.907
H4	B1	H5	108.907	H4	B1	H6	108.907
H4	B2	H7	108.907	H4	B2	H8	108.907
H5	B1	H6	122.478	H7	B2	H8	122.478

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)