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	hartrees
Energy at 0K	-51.901584
Energy at 298.15K	-51.904487
HF Energy	-51.625924
Nuclear repulsion energy	24.773886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2824	2731
2	A₁	2116	2045
3	A₁	1341	1297
4	A₁	1105	1068
5	A₁	726	702
6	A₂	1327	1283
7	A₂	669	646
8	B₁	2112	2042
9	B₁	797	771
10	B₂	2785	2693
11	B₂	1390	1344
12	B₂	537	519

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.116
B2	0.000	-0.735	-0.116
H3	0.899	0.000	0.566
H4	-0.899	0.000	0.566
H5	0.000	1.902	0.016
H6	0.000	-1.902	0.016

	B1	B2	H3	H4	H5	H6
B1		1.4702	1.3469	1.3469	1.1743	2.6403
B2	1.4702		1.3469	1.3469	2.6403	1.1743
H3	1.3469	1.3469		1.7980	2.1743	2.1743
H4	1.3469	1.3469	1.7980		2.1743	2.1743
H5	1.1743	2.6403	2.1743	2.1743		3.8038
H6	2.6403	1.1743	2.1743	2.1743	3.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.922	B1	B2	H4	56.922
B1	B2	H6	173.516	B1	H3	B2	66.155
B1	H4	B2	66.155	B2	B1	H3	56.922
B2	B1	H4	56.922	B2	B1	H5	173.516
H3	B1	H4	83.743	H3	B1	H5	119.017
H3	B2	H4	83.743	H3	B2	H6	119.017
H4	B1	H5	119.017	H4	B2	H6	119.017

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

using model chemistry: QCISD(T)/aug-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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