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	hartrees
Energy at 0K	-51.854143
Energy at 298.15K	-51.856826
HF Energy	-51.609511
Nuclear repulsion energy	24.852832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2877	2877
2	A₁	2184	2184
3	A₁	1366	1366
4	A₁	1144	1144
5	A₁	709	709
6	A₂	1380	1380
7	A₂	531	531
8	B₁	2189	2189
9	B₁	791	791
10	B₂	2834	2834
11	B₂	1441	1441
12	B₂	384	384

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.115
B2	0.000	-0.735	-0.115
H3	0.902	0.000	0.542
H4	-0.902	0.000	0.542
H5	0.000	1.897	0.035
H6	0.000	-1.897	0.035

	B1	B2	H3	H4	H5	H6
B1		1.4701	1.3363	1.3363	1.1722	2.6369
B2	1.4701		1.3363	1.3363	2.6369	1.1722
H3	1.3363	1.3363		1.8035	2.1611	2.1611
H4	1.3363	1.3363	1.8035		2.1611	2.1611
H5	1.1722	2.6369	2.1611	2.1611		3.7950
H6	2.6369	1.1722	2.1611	2.1611	3.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.628	B1	B2	H4	56.628
B1	B2	H6	172.606	B1	H3	B2	66.744
B1	H4	B2	66.744	B2	B1	H3	56.628
B2	B1	H4	56.628	B2	B1	H5	172.606
H3	B1	H4	84.877	H3	B1	H5	118.828
H3	B2	H4	84.877	H3	B2	H6	118.828
H4	B1	H5	118.828	H4	B2	H6	118.828

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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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