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	hartrees
Energy at 0K	-51.440015
Energy at 298.15K	-51.442449
HF Energy	-51.292287
Nuclear repulsion energy	24.590512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2881	2881	0.54
2	A₁	2036	2036	20.35
3	A₁	1365	1365	3.91
4	A₁	1149	1149	13.79
5	A₁	695	695	1.11
6	A₂	1261	1261	0.00
7	A₂	463	463	0.00
8	B₁	2008	2008	73.90
9	B₁	789	789	1.30
10	B₂	2837	2837	31.16
11	B₂	1311	1311	188.67
12	B₂	239	239	67.94

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.739	-0.114
B2	0.000	-0.739	-0.114
H3	0.926	0.000	0.563
H4	-0.926	0.000	0.563
H5	0.000	1.910	0.005
H6	0.000	-1.910	0.005

	B1	B2	H3	H4	H5	H6
B1		1.4772	1.3643	1.3643	1.1777	2.6516
B2	1.4772		1.3643	1.3643	2.6516	1.1777
H3	1.3643	1.3643		1.8521	2.1952	2.1952
H4	1.3643	1.3643	1.8521		2.1952	2.1952
H5	1.1777	2.6516	2.1952	2.1952		3.8206
H6	2.6516	1.1777	2.1952	2.1952	3.8206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.222	B1	B2	H4	57.222
B1	B2	H6	174.231	B1	H3	B2	65.557
B1	H4	B2	65.557	B2	B1	H3	57.222
B2	B1	H4	57.222	B2	B1	H5	174.231
H3	B1	H4	85.496	H3	B1	H5	119.260
H3	B2	H4	85.496	H3	B2	H6	119.260
H4	B1	H5	119.260	H4	B2	H6	119.260

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

using model chemistry: MP3=FULL/3-21G*

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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