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	hartrees
Energy at 0K	-51.888001
Energy at 298.15K	-51.890928
HF Energy	-51.625741
Nuclear repulsion energy	24.823408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2837	2711	0.05
2	A₁	2127	2032	17.25
3	A₁	1359	1298	2.70
4	A₁	1127	1077	3.01
5	A₁	739	706	3.03
6	A₂	1325	1266	0.00
7	A₂	671	641	0.00
8	B₁	2126	2031	50.15
9	B₁	806	770	2.04
10	B₂	2796	2672	39.68
11	B₂	1399	1337	208.19
12	B₂	554	530	29.07

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.115
B2	0.000	-0.733	-0.115
H3	0.899	0.000	0.567
H4	-0.899	0.000	0.567
H5	0.000	1.899	0.009
H6	0.000	-1.899	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4655	1.3452	1.3452	1.1727	2.6346
B2	1.4655		1.3452	1.3452	2.6346	1.1727
H3	1.3452	1.3452		1.7975	2.1736	2.1736
H4	1.3452	1.3452	1.7975		2.1736	2.1736
H5	1.1727	2.6346	2.1736	2.1736		3.7977
H6	2.6346	1.1727	2.1736	2.1736	3.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.993	B1	B2	H4	56.993
B1	B2	H6	173.923	B1	H3	B2	66.013
B1	H4	B2	66.013	B2	B1	H3	56.993
B2	B1	H4	56.993	B2	B1	H5	173.923
H3	B1	H4	83.845	H3	B1	H5	119.210
H3	B2	H4	83.845	H3	B2	H6	119.210
H4	B1	H5	119.210	H4	B2	H6	119.210

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

using model chemistry: QCISD/cc-pVTZ

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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