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	hartrees
Energy at 0K	-53.074195
Energy at 298.15K	-53.080102
HF Energy	-52.815790
Nuclear repulsion energy	31.646628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2636	2497
2	A_g	2193	2077
3	A_g	1210	1147
4	A_g	811	768
5	A_u	837	793
6	B_1g	2717	2574
7	B_1g	934	885
8	B_1u	2014	1907	18.87
9	B_1u	999	947	20.34
10	B_2g	1881	1782
11	B_2g	877	830
12	B_2u	2730	2586	182.21
13	B_2u	988	936	1.86
14	B_2u	367	347	14.23
15	B_3g	1068	1012
16	B_3u	2619	2481	153.50
17	B_3u	1753	1661	555.12
18	B_3u	1194	1131	90.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.897	0.000	0.000
B2	-0.897	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.477	1.055	0.000
H6	1.477	-1.055	0.000
H7	-1.477	1.055	0.000
H8	-1.477	-1.055	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7938	1.3328	1.3328	1.2043	1.2043	2.5980	2.5980
B2	1.7938		1.3328	1.3328	2.5980	2.5980	1.2043	1.2043
H3	1.3328	1.3328		1.9717	2.0658	2.0658	2.0658	2.0658
H4	1.3328	1.3328	1.9717		2.0658	2.0658	2.0658	2.0658
H5	1.2043	2.5980	2.0658	2.0658		2.1106	2.9543	3.6308
H6	1.2043	2.5980	2.0658	2.0658	2.1106		3.6308	2.9543
H7	2.5980	1.2043	2.0658	2.0658	2.9543	3.6308		2.1106
H8	2.5980	1.2043	2.0658	2.0658	3.6308	2.9543	2.1106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.589	B1	H4	B2	84.589
H3	B1	H4	95.411	H3	B1	H5	108.918
H3	B1	H6	108.918	H3	B2	H4	95.411
H3	B2	H7	108.918	H3	B2	H8	108.918
H4	B1	H5	108.918	H4	B1	H6	108.918
H4	B2	H7	108.918	H4	B2	H8	108.918
H5	B1	H6	122.394	H7	B2	H8	122.394

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD/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/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)