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	hartrees
Energy at 0K	-51.855851
Energy at 298.15K	-51.858699
HF Energy	-51.623050
Nuclear repulsion energy	24.823767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2869	2720	0.06
2	A₁	2145	2033	25.43
3	A₁	1376	1304	2.31
4	A₁	1139	1080	1.13
5	A₁	734	696	3.22
6	A₂	1349	1278	0.00
7	A₂	612	580	0.00
8	B₁	2153	2041	53.19
9	B₁	801	759	2.62
10	B₂	2827	2680	39.56
11	B₂	1418	1345	219.42
12	B₂	489	464	30.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.114
B2	0.000	-0.733	-0.114
H3	0.904	0.000	0.559
H4	-0.904	0.000	0.559
H5	0.000	1.899	0.013
H6	0.000	-1.899	0.013

	B1	B2	H3	H4	H5	H6
B1		1.4658	1.3447	1.3447	1.1725	2.6345
B2	1.4658		1.3447	1.3447	2.6345	1.1725
H3	1.3447	1.3447		1.8089	2.1728	2.1728
H4	1.3447	1.3447	1.8089		2.1728	2.1728
H5	1.1725	2.6345	2.1728	2.1728		3.7971
H6	2.6345	1.1725	2.1728	2.1728	3.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.976	B1	B2	H4	56.976
B1	B2	H6	173.792	B1	H3	B2	66.048
B1	H4	B2	66.048	B2	B1	H3	56.976
B2	B1	H4	56.976	B2	B1	H5	173.792
H3	B1	H4	84.532	H3	B1	H5	119.187
H3	B2	H4	84.532	H3	B2	H6	119.187
H4	B1	H5	119.187	H4	B2	H6	119.187

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: CCD/TZVP

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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