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	hartrees
Energy at 0K	-51.969540
Energy at 298.15K	-51.972486
HF Energy	-51.892674
Nuclear repulsion energy	24.887944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2886	2886	0.27
2	A₁	2131	2131	15.22
3	A₁	1376	1376	1.92
4	A₁	1151	1151	1.81
5	A₁	758	758	0.94
6	A₂	1299	1299	0.00
7	A₂	683	683	0.00
8	B₁	2134	2134	57.64
9	B₁	826	826	2.36
10	B₂	2845	2845	25.77
11	B₂	1383	1383	197.46
12	B₂	563	563	34.57

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.115
B2	0.000	-0.730	-0.115
H3	0.894	0.000	0.576
H4	-0.894	0.000	0.576
H5	0.000	1.893	-0.001
H6	0.000	-1.893	-0.001

	B1	B2	H3	H4	H5	H6
B1		1.4591	1.3453	1.3453	1.1688	2.6248
B2	1.4591		1.3453	1.3453	2.6248	1.1688
H3	1.3453	1.3453		1.7889	2.1716	2.1716
H4	1.3453	1.3453	1.7889		2.1716	2.1716
H5	1.1688	2.6248	2.1716	2.1716		3.7856
H6	2.6248	1.1688	2.1716	2.1716	3.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.159	B1	B2	H4	57.159
B1	B2	H6	174.415	B1	H3	B2	65.683
B1	H4	B2	65.683	B2	B1	H3	57.159
B2	B1	H4	57.159	B2	B1	H5	174.415
H3	B1	H4	83.345	H3	B1	H5	119.324
H3	B2	H4	83.345	H3	B2	H6	119.324
H4	B1	H5	119.324	H4	B2	H6	119.324

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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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